N-(4-ethylphenyl)sulfamic acid

• ChemBase ID: 6281
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: O=S(=O)(O)Nc1ccc(CC)cc1
• Canonical SMILES: CCc1ccc(cc1)NS(=O)(=O)O
• InChI: InChI=1S/C8H11NO3S/c1-2-7-3-5-8(6-4-7)9-13(10,11)12/h3-6,9H,2H2,1H3,(H,10,11,12)
• InChIKey: HXARYYGNSVTEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethylphenyl)sulfamic acid
• IUPAC Traditional name: N-(4-ethylphenyl)sulfamic acid
• Synonyms: (4-ETHYLPHENYL)SULFAMIC ACID

Database IDs

• PubChem SID: 162103361
• PubChem CID: 9547998

CALCULATED PROPERTIES

JChem

• Acid pKa: -0.95363754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.953166
• LogD (pH = 7.4): -0.9532017
• Log P: 1.4231966
• Molar Refractivity: 49.6227 cm^3
• Polarizability: 19.898573 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.59
• LOG S: -2.19
• Solubility (Water): 1.30e+00 g/l

DETAILS

DrugBank - DB08678

Drug information: experimental