2-(butane-1-sulfonamido)acetic acid

• ChemBase ID: 243261
• Molecular Formular: C6H13NO4S
• Molecular Mass: 195.23672
• Monoisotopic Mass: 195.0565289
• SMILES: S(=O)(=O)(NCC(=O)O)CCCC
• Canonical SMILES: CCCCS(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C6H13NO4S/c1-2-3-4-12(10,11)7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9)
• InChIKey: UCEPGUXQDBYFJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butane-1-sulfonamido)acetic acid
• IUPAC Traditional name: butane-1-sulfonamidoacetic acid
• Synonyms: 2-(butane-1-sulfonamido)acetic acid

Database IDs

• MDL Number: MFCD08443421
• PubChem SID: 164299171
• PubChem CID: 16770137

CALCULATED PROPERTIES

• Acid pKa: 3.48649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.362146
• LogD (pH = 7.4): -3.7365596
• Log P: -0.35750192
• Molar Refractivity: 43.0456 cm^3
• Polarizability: 17.77554 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 0.801

Product Information

• Purity: 95%