Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Sulfuric acid monoesters

Organic compounds

Organic acids and derivatives

Organic sulfuric acids and derivatives

Sulfuric acid esters

Calculated Property

kind Value Source
logP -2.5 ALOGPS
logS -1.5 ALOGPS
Water Solubility 1.03e+01 g/l ALOGPS
logP -6.8 ChemAxon
IUPAC Name [(2S,3S,4S,5S,6S)-2,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-3-yl]oxidanesulfonic acid ChemAxon
Traditional IUPAC Name [(2S,3S,4S,5S,6S)-2,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-3-yl]oxidanesulfonic acid ChemAxon
Molecular Weight 340.282 ChemAxon
Monoisotopic Weight 339.977017228 ChemAxon
SMILES OC[C@@H]1O[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H](OS(O)(=O)=O)[C@H]1O ChemAxon
Molecular Formula C6H12O12S2 ChemAxon
InChI InChI=1S/C6H12O12S2/c7-1-2-3(8)4(17-19(10,11)12)5(6(9)16-2)18-20(13,14)15/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/t2-,3-,4-,5-,6-/m0/s1 ChemAxon
Polar Surface Area (PSA) 197.12 ChemAxon
Refractivity 55.91 ChemAxon
Polarizability 26.75 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 10 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) -2.6 ChemAxon
pKa (strongest basic) -3 ChemAxon
Physiological Charge -2 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • 47 kDa membrane antigen : in Treponema pallidum (strain Nichols)