3-(sulfamoylmethyl)benzoic acid

• ChemBase ID: 266528
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: S(=O)(=O)(Cc1cc(C(=O)O)ccc1)N
• Canonical SMILES: OC(=O)c1cccc(c1)CS(=O)(=O)N
• InChI: InChI=1S/C8H9NO4S/c9-14(12,13)5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11)(H2,9,12,13)
• InChIKey: LNLWKMAZBPYIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(sulfamoylmethyl)benzoic acid
• IUPAC Traditional name: 3-(sulfamoylmethyl)benzoic acid
• Synonyms: 3-(sulfamoylmethyl)benzoic acid

Database IDs

• MDL Number: MFCD11649786
• PubChem SID: 164322438
• PubChem CID: 43362445

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.028371
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4832679
• LogD (pH = 7.4): -3.1436555
• Log P: -0.001004273
• Molar Refractivity: 50.0595 cm^3
• Polarizability: 19.915413 Å^3
• Polar Surface Area: 97.46 Å^2

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 0.017

Product Information

• Purity: 95%