2-Formylbenzenesulfonic acid

o-Sulfobenzaldehyde · Benzaldehyde-o-sulfonic acid · Benzenesulfonic acid, 2-formyl- · sodium benzaldehyde-o-sulfonate · 2-methanoylbenzenesulfonic acid

https://huagongshe.com/en/chemical/7049

2-Formylbenzenesulfonic acid molecular structure

Identifiers & Physical Properties

CAS No.	91-25-8
Molecular formula	C7H6O4S
Average molar mass	186.19 g/mol
Monoisotopic mass	185.99867984 g/mol
SMILES	O=Cc1ccccc1S(=O)(=O)O
InChIKey	SHHKMWMIKILKQW-UHFFFAOYSA-N
PubChem CID	7049
ChEMBL	CHEMBL3306822
EC No.	202-053-7
DTXSID	DTXSID0046983

Chemical & Physical Properties

XLogP	0.1
Topological polar surface area	79.8
Hydrogen bond donors	1
Hydrogen bond acceptors	4
Rotatable bonds	2
Heavy atoms	12
Formal charge	0
Complexity	251
Collision Cross Section	130.9 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID5041643]
Density	1.503±0.06 g/cm3(Predicted)
Solubility	DMSO (Slightly), Water (Slightly)
Physical state	Solid
pKa (acidity coefficient)	-0.97±0.18(Predicted)
Color	White to Off-White
Stability	Hygroscopic
FDA UNII	L6N0M32U65
EPA Substance Registry System	Benzenesulfonic acid, 2-formyl- (91-25-8)
TSCA inventory status	TSCA listed

Safety & Regulations

GHS classification	Not ClassifiedReported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
Regulatory information	Chemical: Benzenesulfonic acid, 2-formyl-
Other safety information	Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and Categories	Not Classified
TSCA inventory status	TSCA listed

Applications & Uses

Uses

2-Sulfobenzaldehyde, is used for the synthesis of a series of novel 3-[N, N-bis(2-hydroxyethyl)-amino]-chalcone derivatives, having antimicrobial activity.