2-(3-cyanobenzenesulfonamido)propanoic acid

• ChemBase ID: 240197
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: S(=O)(=O)(NC(C(=O)O)C)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)NC(C(=O)O)C
• InChI: InChI=1S/C10H10N2O4S/c1-7(10(13)14)12-17(15,16)9-4-2-3-8(5-9)6-11/h2-5,7,12H,1H3,(H,13,14)
• InChIKey: IBGWZVPGNRRQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyanobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 2-(3-cyanobenzenesulfonamido)propanoic acid
• Synonyms: 2-(3-cyanobenzenesulfonamido)propanoic acid

Database IDs

• MDL Number: MFCD11122015
• PubChem SID: 164296107
• PubChem CID: 43080864

CALCULATED PROPERTIES

• Acid pKa: 2.131005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4352353
• LogD (pH = 7.4): -2.817015
• Log P: 0.70579636
• Molar Refractivity: 59.4127 cm^3
• Polarizability: 23.594862 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%