4-[(2-cyanoethyl)sulfamoyl]benzoic acid

• ChemBase ID: 243238
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)NCCC#N
• Canonical SMILES: N#CCCNS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H10N2O4S/c11-6-1-7-12-17(15,16)9-4-2-8(3-5-9)10(13)14/h2-5,12H,1,7H2,(H,13,14)
• InChIKey: LBBVGCAARWCOPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-cyanoethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[(2-cyanoethyl)sulfamoyl]benzoic acid
• Synonyms: 4-{[(2-cyanoethyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD06378231
• PubChem SID: 164299148
• PubChem CID: 2525980

CALCULATED PROPERTIES

• Acid pKa: 3.5389826
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.72069
• LogD (pH = 7.4): -3.1302779
• Log P: 0.23348047
• Molar Refractivity: 60.1321 cm^3
• Polarizability: 23.432457 Å^3
• Polar Surface Area: 107.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 0.829

Product Information

• Purity: 95%