4-(carbamoylmethanesulfonyl)benzoic acid

• ChemBase ID: 284295
• Molecular Formular: C9H9NO5S
• Molecular Mass: 243.23646
• Monoisotopic Mass: 243.02014339
• SMILES: S(=O)(=O)(CC(=O)N)c1ccc(C(=O)O)cc1
• Canonical SMILES: NC(=O)CS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H9NO5S/c10-8(11)5-16(14,15)7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H2,10,11)(H,12,13)
• InChIKey: LZSDDOWGECBURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carbamoylmethanesulfonyl)benzoic acid
• IUPAC Traditional name: 4-(carbamoylmethanesulfonyl)benzoic acid
• Synonyms: 4-[(carbamoylmethane)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD09928867
• PubChem SID: 180669826
• PubChem CID: 24690677

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -2.3612218
• LogD (pH = 7.4): -3.7715828
• Log P: -0.4012544
• Molar Refractivity: 54.9756 cm^3
• Polarizability: 21.858198 Å^3
• Polar Surface Area: 114.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.5330238
• H Acceptors: 5

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): -0.373

Product Information

• Purity: 95%