2-(propane-1-sulfonamido)propanoic acid

• ChemBase ID: 250345
• Molecular Formular: C6H13NO4S
• Molecular Mass: 195.23672
• Monoisotopic Mass: 195.0565289
• SMILES: S(=O)(=O)(NC(C(=O)O)C)CCC
• Canonical SMILES: CCCS(=O)(=O)NC(C(=O)O)C
• InChI: InChI=1S/C6H13NO4S/c1-3-4-12(10,11)7-5(2)6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)
• InChIKey: PQNOYDHNDOXIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propane-1-sulfonamido)propanoic acid
• IUPAC Traditional name: 2-(propane-1-sulfonamido)propanoic acid
• Synonyms: 2-[(propylsulfonyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD07345610
• PubChem SID: 164306255
• PubChem CID: 16226752

CALCULATED PROPERTIES

• Acid pKa: 3.4412487
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2813795
• LogD (pH = 7.4): -3.6252906
• Log P: -0.23330633
• Molar Refractivity: 42.9385 cm^3
• Polarizability: 17.77554 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.801

Product Information

• Purity: 95%