3-phenylsulfanyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid

C15H20O8S — CID 101166284

IUPAC3-phenylsulfanyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
SMILESO=C(O)C(CSc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H20O8S/c16-6-9-11(17)12(18)13(19)15(22-9)23-10(14(20)21)7-24-8-4-2-1-3-5-8/h1-5,9-13,15-19H,6-7H2,(H,20,21)/t9-,10?,11-,12+,13-,15+/m1/s1
InChIKeyRZOWLGIDWJOWFJ-AOSKWDSFSA-N
MW360.38 g/mol
LogP-0.95
Rot. Bonds7

About 3-phenylsulfanyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid

3-phenylsulfanyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid (PubChem CID 101166284) has the molecular formula C15H20O8S and a molecular weight of 360.38 g/mol. Its IUPAC name is 3-phenylsulfanyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-phenylsulfanyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
PubChem CID101166284
Molecular FormulaC15H20O8S
Molecular Weight360.38 g/mol
Exact Mass360.09
IUPAC Name3-phenylsulfanyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
SMILESO=C(O)C(CSc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H20O8S/c16-6-9-11(17)12(18)13(19)15(22-9)23-10(14(20)21)7-24-8-4-2-1-3-5-8/h1-5,9-13,15-19H,6-7H2,(H,20,21)/t9-,10?,11-,12+,13-,15+/m1/s1
InChIKeyRZOWLGIDWJOWFJ-AOSKWDSFSA-N
XLogP-0.95
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-phenylsulfanyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid with MolForge

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Related Compounds

Phenyl 1-thio-beta-D-glucopyranosiduronic acid
CID 22957096
(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 127028585
Phenyl 4-O-beta-D-galactopyranosyl-1-thio-beta-D-glucopyranoside
CID 10928206
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid
CID 54493418
4-Fluorophenyl 4-O-(alpha-D-glucopyranosyl)-1-thio-beta-D-glucopyranoside
CID 53712799
2-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol
CID 71228410
Phenyl 2,3,6-tri-o-acetyl-4-o-(2,3,4,6-tetra-o-acetylhexopyranosyl)-1-thiohexopyranoside
CID 219895
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 10894597
[4,5-Diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 14311903
Phenyl-(2,3-di-O-acetyl-beta-D-galactopyranosyl)-1,4-(2,3,6-tri-O-acetyl-1-thio-beta-D-glucopyranoside)
CID 45100520
phenyl 2-O-acetyl-1-thio-beta-l-arabinopyranoside
CID 129744436
[(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134837467

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
The IUPAC name of 3-phenylsulfanyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid (CID 101166284) is 3-phenylsulfanyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid.
What is the SMILES notation for 3-phenylsulfanyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
The canonical SMILES for 3-phenylsulfanyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid is O=C(O)C(CSc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-phenylsulfanyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
The InChIKey is RZOWLGIDWJOWFJ-AOSKWDSFSA-N. The full InChI is InChI=1S/C15H20O8S/c16-6-9-11(17)12(18)13(19)15(22-9)23-10(14(20)21)7-24-8-4-2-1-3-5-8/h1-5,9-13,15-19H,6-7H2,(H,20,21)/t9-,10?,11-,12+,13-,15+/m1/s1.
What are the key properties of 3-phenylsulfanyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?
3-phenylsulfanyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid has a molecular weight of 360.38 g/mol, XLogP of -0.95, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid is sourced from PubChem (CID 101166284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).