3-[(2-cyanoethyl)sulfamoyl]benzoic acid

• ChemBase ID: 248586
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)NCCC#N
• Canonical SMILES: N#CCCNS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H10N2O4S/c11-5-2-6-12-17(15,16)9-4-1-3-8(7-9)10(13)14/h1,3-4,7,12H,2,6H2,(H,13,14)
• InChIKey: UIYOLXUUWLHYMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-cyanoethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(2-cyanoethyl)sulfamoyl]benzoic acid
• Synonyms: 3-{[(2-cyanoethyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD06655556
• PubChem SID: 164304496
• PubChem CID: 4962118

CALCULATED PROPERTIES

• Acid pKa: 3.745384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.521484
• LogD (pH = 7.4): -3.0537183
• Log P: 0.23348047
• Molar Refractivity: 60.1321 cm^3
• Polarizability: 23.431875 Å^3
• Polar Surface Area: 107.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.829

Product Information

• Purity: 95%