3-(butane-1-sulfonyl)propanoic acid

• ChemBase ID: 5036
• Molecular Formular: C7H14O4S
• Molecular Mass: 194.24866
• Monoisotopic Mass: 194.06127993
• SMILES: CCCCS(=O)(=O)CCC(=O)O
• Canonical SMILES: CCCCS(=O)(=O)CCC(=O)O
• InChI: InChI=1S/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)
• InChIKey: GSHVAQAKBLEIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butane-1-sulfonyl)propanoic acid
• IUPAC Traditional name: 3-(butane-1-sulfonyl)propanoic acid
• Synonyms: 3-(BUTYLSULPHONYL)-PROPANOIC ACID

Database IDs

• PubChem SID: 160968468; 99443858
• PubChem CID: 4290313

CALCULATED PROPERTIES

• Acid pKa: 3.9822075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4842697
• LogD (pH = 7.4): -3.1268845
• Log P: 0.04230175
• Molar Refractivity: 45.0246 cm^3
• Polarizability: 18.422962 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

DrugBank - DB07387

Drug information: experimental