dodecane-1-sulfonate

• ChemBase ID: 5322
• Molecular Formular: C12H25O3S-
• Molecular Mass: 249.3901
• Monoisotopic Mass: 249.15244066
• SMILES: S(=O)(=O)([O-])CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCS(=O)(=O)[O-]
• InChI: InChI=1S/C12H26O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1
• InChIKey: LDMOEFOXLIZJOW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecane-1-sulfonate
• IUPAC Traditional name: dodecane-1-sulfonate
• Synonyms: DODECANESULFONATE ION

Database IDs

• PubChem SID: 160968751; 99444152
• PubChem CID: 3383616

CALCULATED PROPERTIES

JChem

• Acid pKa: -0.5855428
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6959497
• LogD (pH = 7.4): 1.6958662
• Log P: 4.072264
• Molar Refractivity: 66.2152 cm^3
• Polarizability: 27.338978 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.3
• LOG S: -4.27
• Solubility (Water): 1.45e-02 g/l

DETAILS

DrugBank - DB07681

Drug information: experimental