decane-1-sulfonic acid

• ChemBase ID: 4548
• Molecular Formular: C10H22O3S
• Molecular Mass: 222.34488
• Monoisotopic Mass: 222.12896556
• SMILES: O=S(=O)(O)CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCS(=O)(=O)O
• InChI: InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13)
• InChIKey: KVGOXGQSTGQXDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decane-1-sulfonic acid
• IUPAC Traditional name: decane-1-sulfonic acid
• Synonyms: 1-DECANE-SULFONIC-ACID

Database IDs

• PubChem SID: 99443364; 160967980
• PubChem CID: 49957

CALCULATED PROPERTIES

JChem

• Acid pKa: -0.5855428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80681235
• LogD (pH = 7.4): 0.8067289
• Log P: 3.1831267
• Molar Refractivity: 58.1349 cm^3
• Polarizability: 23.777866 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.6
• LOG S: -3.49
• Solubility (Water): 7.27e-02 g/l

DETAILS

DrugBank - DB06893

Drug information: experimental