sodium 4-methanesulfonamidobutanoate

• ChemBase ID: 258134
• Molecular Formular: C5H10NNaO4S
• Molecular Mass: 203.19197
• Monoisotopic Mass: 203.02282309
• SMILES: S(=O)(=O)(NCCCC(=O)[O-])C.[Na+]
• Canonical SMILES: [O-]C(=O)CCCNS(=O)(=O)C.[Na+]
• InChI: InChI=1S/C5H11NO4S.Na/c1-11(9,10)6-4-2-3-5(7)8;/h6H,2-4H2,1H3,(H,7,8);/q;+1/p-1
• InChIKey: VVHBULVWODOFIF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-methanesulfonamidobutanoate
• IUPAC Traditional name: sodium 4-methanesulfonamidobutanoate
• Synonyms: sodium 4-[(methylsulfonyl)amino]butanoate

Database IDs

• MDL Number: MFCD11505623
• PubChem SID: 164314044
• PubChem CID: 23522414

CALCULATED PROPERTIES

• Acid pKa: 3.7833352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0262089
• LogD (pH = 7.4): -4.57788
• Log P: -1.3079162
• Molar Refractivity: 49.3397 cm^3
• Polarizability: 15.850004 Å^3
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -3.713

Product Information

• Purity: 95%