pentyl sulfamate

• ChemBase ID: 176355
• Molecular Formular: C5H13NO3S
• Molecular Mass: 167.22662
• Monoisotopic Mass: 167.06161428
• SMILES: NS(=O)(=O)OCCCCC
• Canonical SMILES: CCCCCOS(=O)(=O)N
• InChI: InChI=1S/C5H13NO3S/c1-2-3-4-5-9-10(6,7)8/h2-5H2,1H3,(H2,6,7,8)
• InChIKey: VAINZAIPFWMLRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl sulfamate
• IUPAC Traditional name: pentyl sulfamate
• Synonyms: Sulfamic Acid Pentyl Ester; Pentyl sulfamate

Database IDs

• CAS Number: 637772-35-1
• PubChem SID: 164232265
• PubChem CID: 20216502

CALCULATED PROPERTIES

• Acid pKa: 11.663809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7300002
• LogD (pH = 7.4): 0.72997946
• Log P: 0.73000044
• Molar Refractivity: 38.2631 cm^3
• Polarizability: 16.034313 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol