Chemical substance record

Saccharin

81-07-2C₇H₅NO₃S183.188 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A 1,2-benzisothiazole having a keto-group at the 3-position and two oxo substituents at the 1-position. It is used as an artificial sweetening agent. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values

CAS number	81-07-2	ChEBI ↗
Molecular formula	C₇H₅NO₃S	ChEBI ↗
Molar mass	183.188 g/mol	ChEBI ↗
Monoisotopic mass	182.99901 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:32111	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	183.19 g/mol	PubChem ↗
Exact mass	182.99901420 Da	PubChem ↗
Computed XLogP	0.9	PubChem ↗
Topological polar surface area (Å²)	71.6	PubChem ↗
H-bond donors	1	PubChem ↗
H-bond acceptors	3	PubChem ↗
Rotatable bonds	0	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

saccharin

IUPAC name

1,2-benzisothiazol-3(2H)-one 1,1-dioxide

InChIKey

CVHZOJJKTDOEJC-UHFFFAOYSA-N

SMILES

O=C1NS(=O)(=O)c2ccccc21

InChI

InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

Names & synonyms

1,2-benzisothiazol-3(2H)-one 1,1-dioxide

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

1,2-benzisothiazoleChEBI parent class · 55505 ↗N-sulfonylcarboxamideChEBI parent class · 90852 ↗

organosulfur compound organic heterocyclic compound organic molecular entity

Roles recorded in ChEBI

anticonvulsantxenobioticsweetening agentenvironmental contaminant

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00545887 mol

Uses 183.188 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 7 atoms

45.90%

O

Oxygen · 3 atoms

26.20%

S

Sulfur · 1 atom

17.51%

N

Nitrogen · 1 atom

7.65%

H

Hydrogen · 5 atoms

2.75%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Administration of saccharin to neonatal mice influences body composition of adult males and reduces body weight of females. ↗Endocrinology · 2014 Apr · PMID 24456165

Phosphodiesterase 10A regulates alcohol and saccharin self-administration in rats. ↗Neuropsychopharmacology : official publication of the American College of Neuropsychopharmacology · 2014 Jun · PMID 24549104

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:32111

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 5143 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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