3-Acetamidobenzenesulfonic acid
Basic information
- CAS
54981-39-4- Standard SMILES
CC(=O)Nc1cccc(S(=O)(=O)O)c1- InChIKey
OEGZBWNHMRHQKV-UHFFFAOYSA-N- Molecular formula
- C8H9NO4S
- Average molar mass
- 215.23 g/mol
- Monoisotopic mass
- 215.02522894
Names & identifiers
- Preferred name
- 3-Acetamidobenzenesulfonic acid
- IUPAC
- 3-acetamidobenzenesulfonic acid
- English name
- Benzenesulfonic acid, 3-(acetylamino)-
- Molecular formula
- C8H9NO4S
- Molecular weight
- 215.23
Names & synonyms
3-acetamidobenzenesulfonic acid54981-39-4Benzenesulfonic acid, 3-(acetylamino)-3-(acetylamino)benzenesulfonic acidAJ-333/25006053SCHEMBL3033845SCHEMBL39145833-Acetamidobenzene sulfonic acidDTXSID70364883OEGZBWNHMRHQKV-UHFFFAOYSA-N3-Acetamidobenzene-1-sulfonic acidSBB095106
Database identifiers
- CAS
54981-39-4- PubChem CID
- 1713839
- DTXSID
DTXSID70364883
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 91.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 306
Physicochemical properties
- Density
- 1.481 · 1.481±0.06 g/cm3(Predicted)
- pka
- -1.43 · -1.43±0.27(Predicted)
Related reactions
2 records
Compound notes
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