4-cyclopropanesulfonamidobenzoic acid

• ChemBase ID: 118512
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: S(=O)(=O)(C1CC1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C10H11NO4S/c12-10(13)7-1-3-8(4-2-7)11-16(14,15)9-5-6-9/h1-4,9,11H,5-6H2,(H,12,13)
• InChIKey: KMXLHGRCBULTPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropanesulfonamidobenzoic acid
• IUPAC Traditional name: 4-cyclopropanesulfonamidobenzoic acid
• Synonyms: 4-[(cyclopropylsulfonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD16653440
• PubChem SID: 162099224
• PubChem CID: 45496799

CALCULATED PROPERTIES

• Acid pKa: 4.4976134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2683379
• LogD (pH = 7.4): -2.0354395
• Log P: 0.7739109
• Molar Refractivity: 57.4562 cm^3
• Polarizability: 22.85044 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.331

Product Information

• Purity: 95+%