3-cyclopropanesulfonamidobenzoic acid

• ChemBase ID: 118513
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: S(=O)(=O)(C1CC1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C10H11NO4S/c12-10(13)7-2-1-3-8(6-7)11-16(14,15)9-4-5-9/h1-3,6,9,11H,4-5H2,(H,12,13)
• InChIKey: BFNQJTNDRTVEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropanesulfonamidobenzoic acid
• IUPAC Traditional name: 3-cyclopropanesulfonamidobenzoic acid
• Synonyms: 3-[(cyclopropylsulfonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD16653441
• PubChem SID: 162103154
• PubChem CID: 45496800

CALCULATED PROPERTIES

• Acid pKa: 3.967227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.76705885
• LogD (pH = 7.4): -2.403902
• Log P: 0.7739109
• Molar Refractivity: 57.4562 cm^3
• Polarizability: 22.850903 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.368

Product Information

• Purity: 95+%