N-butylsulfamic acid

• ChemBase ID: 138138
• Molecular Formular: C4H11NO3S
• Molecular Mass: 153.20004
• Monoisotopic Mass: 153.04596422
• SMILES: CCCCNS(=O)(=O)O
• Canonical SMILES: CCCCNS(=O)(=O)O
• InChI: InChI=1S/C4H11NO3S/c1-2-3-4-5-9(6,7)8/h5H,2-4H2,1H3,(H,6,7,8)
• InChIKey: FECFIIXKXJBOSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butylsulfamic acid
• IUPAC Traditional name: N-butylsulfamic acid
• Synonyms: Butylsulfamic acid; 丁基氨基磺酸

Database IDs

• CAS Number: 39085-61-5
• MDL Number: MFCD00010871
• PubChem SID: 162232396
• PubChem CID: 3628384

CALCULATED PROPERTIES

• Acid pKa: -0.8819291
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.245209
• LogD (pH = 7.4): -2.2452517
• Log P: 0.13114712
• Molar Refractivity: 34.0765 cm^3
• Polarizability: 14.150684 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C4H11NO3S