methyl 4-sulfamoylbutanoate

• ChemBase ID: 274941
• Molecular Formular: C5H11NO4S
• Molecular Mass: 181.21014
• Monoisotopic Mass: 181.04087884
• SMILES: S(=O)(=O)(N)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C5H11NO4S/c1-10-5(7)3-2-4-11(6,8)9/h2-4H2,1H3,(H2,6,8,9)
• InChIKey: OKGHUVNCEBPCLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-sulfamoylbutanoate
• IUPAC Traditional name: methyl 4-sulfamoylbutanoate
• Synonyms: methyl 4-sulfamoylbutanoate

Database IDs

• MDL Number: MFCD12783411
• PubChem SID: 164330851
• PubChem CID: 10511613

CALCULATED PROPERTIES

• Acid pKa: 11.698105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2335092
• LogD (pH = 7.4): -1.2335284
• Log P: -1.233509
• Molar Refractivity: 38.4988 cm^3
• Polarizability: 16.196693 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.713

Product Information

• Purity: 95%