Basic information
- CAS
98-45-3- Standard SMILES
O=Cc1cccc(S(=O)(=O)O)c1- InChIKey
MRXZEDMLQMDMGB-UHFFFAOYSA-N- Molecular formula
- C7H6O4S
- Average molar mass
- 186.19 g/mol
- Monoisotopic mass
- 185.99867984
Names & identifiers
- Preferred name
- 3-Formylbenzenesulfonic acid
- IUPAC
- 3-formylbenzenesulfonic acid
- English name
- Benzaldehyde-3-sulfonic acid
- Molecular formula
- C7H6O4S
- Molecular weight
- 186.19
Names & synonyms
3-formylbenzenesulfonic acid3-Sulfobenzaldehyde98-45-3benzaldehyde-3-sulfonic acidm-Sulfobenzaldehydem-Formylbenzenesulfonic acidBenzenesulfonic acid, 3-formyl-UNII-4PB54HE80G4PB54HE80GDTXSID601018993RefChem:93990DTXCID10197859
Show more names
3-formylbenzene-1-sulfonic acidm-SulfobenzaldehydSCHEMBL1373920SCHEMBL5717991SCHEMBL16712226AKOS024254540DB-262492Q27260322
Database identifiers
- CAS
98-45-3- PubChem CID
- 104693
- DTXSID
DTXSID601018993- UNII
- 4PB54HE80G
- Nikkaji
- J3.202.874H
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 251
Physicochemical properties
- Density
- 1.503 · 1.503±0.06 g/cm3(Predicted)
- solubility
- Methanol (Slightly), Water (Slightly)
- form
- Semi-Solid to Low-Melting Solid
- pka
- -0.88 · -0.88±0.18(Predicted)
- color
- Pale Yellow to Light Brown
- Stability
- Hygroscopic
- FDA UNII
- 4 PB54HE80G · 4PB54HE80G
Chemistry & industry
Applications
Uses3-Sulfobenzaldehyde, can be used for the synthesis of a series of N-substituted-1H-benzimidazole-5(6)-sulfonamides, having antibacterial activity against Staphylococcus aureus and methicillin-resistant S. aureus(MRSA).
Suppliers4 total
上海遐瑞医药科技有限公司+86 21 61551611
济南尚博医药股份有限公司0531-61320525 15866703830 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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