(1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as cyclitols and derivatives. These are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms.

Cyclitols and derivatives

Organic compounds

Organooxygen compounds

Alcohols and polyols

Cyclic alcohols and derivatives

Calculated Property

kind Value Source
logP -1 ALOGPS
logS -2.3 ALOGPS
Water Solubility 1.90e+00 g/l ALOGPS
logP -2 ChemAxon
IUPAC Name {[(Z)-(2-phenyl-1-{[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl}ethylidene)amino]oxy}sulfonic acid ChemAxon
Traditional IUPAC Name [(Z)-(2-phenyl-1-{[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl}ethylidene)amino]oxysulfonic acid ChemAxon
Molecular Weight 407.459 ChemAxon
Monoisotopic Weight 407.070858033 ChemAxon
SMILES OC[C@H]1C[C@@H](SC(=N/OS(O)(=O)=O)CC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon
Molecular Formula C15H21NO8S2 ChemAxon
InChI InChI=1S/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/b16-12-/t10-,11-,13-,14+,15+/m1/s1 ChemAxon
InChIKey InChIKey=LZDZCEOFJWRJIA-GGASBGQWSA-N ChemAxon
Polar Surface Area (PSA) 156.88 ChemAxon
Refractivity 93.82 ChemAxon
Polarizability 38.02 ChemAxon
Rotatable Bond Count 7 ChemAxon
H Bond Acceptor Count 8 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) -3.4 ChemAxon
pKa (strongest basic) 0.072 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Lactase-phlorizin hydrolase : in Human