{[(2R)-2-ethylhexyl]oxy}sulfonic acid

• ChemBase ID: 5162
• Molecular Formular: C8H18O4S
• Molecular Mass: 210.29112
• Monoisotopic Mass: 210.09258006
• SMILES: O=S(=O)(O)OC[C@H](CC)CCCC
• Canonical SMILES: CCCC[C@H](COS(=O)(=O)O)CC
• InChI: InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/t8-/m1/s1
• InChIKey: MHGOKSLTIUHUBF-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R)-2-ethylhexyl]oxy}sulfonic acid
• IUPAC Traditional name: [(2R)-2-ethylhexyl]oxysulfonic acid
• Synonyms: (2R)-2-ETHYL-1-HEXANESULFONIC ACID

Database IDs

• PubChem SID: 99443989; 160968592
• PubChem CID: 5496779

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.2324681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18260679
• LogD (pH = 7.4): 0.18258798
• Log P: 2.5589864
• Molar Refractivity: 50.4013 cm^3
• Polarizability: 20.84875 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.93
• LOG S: -2.47
• Solubility (Water): 7.21e-01 g/l

DETAILS

DrugBank - DB07518

Drug information: experimental