[(2S,3S,4R,5R)-3,5-dihydroxy-2-(hydroxymethyl)-2-phenylsulfanyloxan-4-yl] benzoate

C19H20O6S — CID 23247651

IUPAC[(2S,3S,4R,5R)-3,5-dihydroxy-2-(hydroxymethyl)-2-phenylsulfanyloxan-4-yl] benzoate
SMILESO=C(O[C@@H]1[C@H](O)CO[C@@](CO)(Sc2ccccc2)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H20O6S/c20-12-19(26-14-9-5-2-6-10-14)17(22)16(15(21)11-24-19)25-18(23)13-7-3-1-4-8-13/h1-10,15-17,20-22H,11-12H2/t15-,16-,17+,19+/m1/s1
InChIKeyBPCADUACAIXYGA-VXNCWWDNSA-N
MW376.43 g/mol
LogP1.44
Rot. Bonds5

About [(2S,3S,4R,5R)-3,5-dihydroxy-2-(hydroxymethyl)-2-phenylsulfanyloxan-4-yl] benzoate

[(2S,3S,4R,5R)-3,5-dihydroxy-2-(hydroxymethyl)-2-phenylsulfanyloxan-4-yl] benzoate (PubChem CID 23247651) has the molecular formula C19H20O6S and a molecular weight of 376.43 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,5-dihydroxy-2-(hydroxymethyl)-2-phenylsulfanyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3,5-dihydroxy-2-(hydroxymethyl)-2-phenylsulfanyloxan-4-yl] benzoate
PubChem CID23247651
Molecular FormulaC19H20O6S
Molecular Weight376.43 g/mol
Exact Mass376.10
IUPAC Name[(2S,3S,4R,5R)-3,5-dihydroxy-2-(hydroxymethyl)-2-phenylsulfanyloxan-4-yl] benzoate
SMILESO=C(O[C@@H]1[C@H](O)CO[C@@](CO)(Sc2ccccc2)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H20O6S/c20-12-19(26-14-9-5-2-6-10-14)17(22)16(15(21)11-24-19)25-18(23)13-7-3-1-4-8-13/h1-10,15-17,20-22H,11-12H2/t15-,16-,17+,19+/m1/s1
InChIKeyBPCADUACAIXYGA-VXNCWWDNSA-N
XLogP1.44
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,5-dihydroxy-2-(hydroxymethyl)-2-phenylsulfanyloxan-4-yl] benzoate?
The IUPAC name of [(2S,3S,4R,5R)-3,5-dihydroxy-2-(hydroxymethyl)-2-phenylsulfanyloxan-4-yl] benzoate (CID 23247651) is [(2S,3S,4R,5R)-3,5-dihydroxy-2-(hydroxymethyl)-2-phenylsulfanyloxan-4-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,5R)-3,5-dihydroxy-2-(hydroxymethyl)-2-phenylsulfanyloxan-4-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,5R)-3,5-dihydroxy-2-(hydroxymethyl)-2-phenylsulfanyloxan-4-yl] benzoate is O=C(O[C@@H]1[C@H](O)CO[C@@](CO)(Sc2ccccc2)[C@H]1O)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-3,5-dihydroxy-2-(hydroxymethyl)-2-phenylsulfanyloxan-4-yl] benzoate?
The InChIKey is BPCADUACAIXYGA-VXNCWWDNSA-N. The full InChI is InChI=1S/C19H20O6S/c20-12-19(26-14-9-5-2-6-10-14)17(22)16(15(21)11-24-19)25-18(23)13-7-3-1-4-8-13/h1-10,15-17,20-22H,11-12H2/t15-,16-,17+,19+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-3,5-dihydroxy-2-(hydroxymethyl)-2-phenylsulfanyloxan-4-yl] benzoate?
[(2S,3S,4R,5R)-3,5-dihydroxy-2-(hydroxymethyl)-2-phenylsulfanyloxan-4-yl] benzoate has a molecular weight of 376.43 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3,5-dihydroxy-2-(hydroxymethyl)-2-phenylsulfanyloxan-4-yl] benzoate is sourced from PubChem (CID 23247651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).