2-(4-cyanobenzenesulfonamido)propanoic acid

• ChemBase ID: 238747
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: S(=O)(=O)(NC(C(=O)O)C)c1ccc(C#N)cc1
• Canonical SMILES: CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C10H10N2O4S/c1-7(10(13)14)12-17(15,16)9-4-2-8(6-11)3-5-9/h2-5,7,12H,1H3,(H,13,14)
• InChIKey: USRSVPGHBMPFNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyanobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 2-(4-cyanobenzenesulfonamido)propanoic acid
• Synonyms: 2-(4-cyanobenzenesulfonamido)propanoic acid

Database IDs

• MDL Number: MFCD11121733
• PubChem SID: 164294657
• PubChem CID: 43080764

CALCULATED PROPERTIES

• Acid pKa: 2.3579006
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2874537
• LogD (pH = 7.4): -2.8115382
• Log P: 0.70579636
• Molar Refractivity: 59.4127 cm^3
• Polarizability: 23.595066 Å^3
• Polar Surface Area: 107.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.132

Product Information

• Purity: 95%