hexadecane-1-sulfonic acid

• ChemBase ID: 2492
• Molecular Formular: C16H34O3S
• Molecular Mass: 306.50436
• Monoisotopic Mass: 306.22286595
• SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)O
• InChI: InChI=1S/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)
• InChIKey: SSILHZFTFWOUJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecane-1-sulfonic acid
• IUPAC Traditional name: 1-hexadecanesulfonic acid
• Synonyms: 1-Hexadecanosulfonic Acid

Database IDs

• CAS Number: 15015-81-3
• PubChem SID: 46504870; 160965942
• PubChem CID: 14253

CALCULATED PROPERTIES

JChem

• Acid pKa: -0.5855428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4742243
• LogD (pH = 7.4): 3.474141
• Log P: 5.8505387
• Molar Refractivity: 85.7409 cm^3
• Polarizability: 34.80766 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.03
• LOG S: -5.55
• Solubility (Water): 8.57e-04 g/l

DETAILS

DrugBank - DB02776

Drug information: experimental