2-(butane-1-sulfonamido)-3-hydroxybutanoic acid

• ChemBase ID: 278445
• Molecular Formular: C8H17NO5S
• Molecular Mass: 239.28928
• Monoisotopic Mass: 239.08274365
• SMILES: S(=O)(=O)(NC(C(=O)O)C(O)C)CCCC
• Canonical SMILES: CCCCS(=O)(=O)NC(C(=O)O)C(O)C
• InChI: InChI=1S/C8H17NO5S/c1-3-4-5-15(13,14)9-7(6(2)10)8(11)12/h6-7,9-10H,3-5H2,1-2H3,(H,11,12)
• InChIKey: LMHBPNJVIRILAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butane-1-sulfonamido)-3-hydroxybutanoic acid
• IUPAC Traditional name: 2-(butane-1-sulfonamido)-3-hydroxybutanoic acid
• Synonyms: 2-(butane-1-sulfonamido)-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD09836885
• PubChem SID: 164334355
• PubChem CID: 16771136

CALCULATED PROPERTIES

• Acid pKa: 3.493276
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4168944
• LogD (pH = 7.4): -3.7897506
• Log P: -0.4190726
• Molar Refractivity: 53.502 cm^3
• Polarizability: 22.097952 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.323

Product Information

• Purity: 95%