(2S,3R,4S,5R,6R)-2-methylsulfonylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C35H38O7S2 — CID 11157955

IUPAC(2S,3R,4S,5R,6R)-2-methylsulfonylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCS(=O)(=O)S[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H38O7S2/c1-44(36,37)43-35-34(41-25-30-20-12-5-13-21-30)33(40-24-29-18-10-4-11-19-29)32(39-23-28-16-8-3-9-17-28)31(42-35)26-38-22-27-14-6-2-7-15-27/h2-21,31-35H,22-26H2,1H3/t31-,32-,33+,34-,35+/m1/s1
InChIKeyZPSKAEVTFJAZSO-KJQSSVQNSA-N
MW634.82 g/mol
LogP6.38
Rot. Bonds15

About (2S,3R,4S,5R,6R)-2-methylsulfonylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,3R,4S,5R,6R)-2-methylsulfonylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 11157955) has the molecular formula C35H38O7S2 and a molecular weight of 634.82 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-methylsulfonylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-methylsulfonylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID11157955
Molecular FormulaC35H38O7S2
Molecular Weight634.82 g/mol
Exact Mass634.21
IUPAC Name(2S,3R,4S,5R,6R)-2-methylsulfonylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCS(=O)(=O)S[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H38O7S2/c1-44(36,37)43-35-34(41-25-30-20-12-5-13-21-30)33(40-24-29-18-10-4-11-19-29)32(39-23-28-16-8-3-9-17-28)31(42-35)26-38-22-27-14-6-2-7-15-27/h2-21,31-35H,22-26H2,1H3/t31-,32-,33+,34-,35+/m1/s1
InChIKeyZPSKAEVTFJAZSO-KJQSSVQNSA-N
XLogP6.38
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-methylsulfonylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,3R,4S,5R,6R)-2-methylsulfonylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 11157955) is (2S,3R,4S,5R,6R)-2-methylsulfonylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-methylsulfonylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-methylsulfonylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CS(=O)(=O)S[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-methylsulfonylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is ZPSKAEVTFJAZSO-KJQSSVQNSA-N. The full InChI is InChI=1S/C35H38O7S2/c1-44(36,37)43-35-34(41-25-30-20-12-5-13-21-30)33(40-24-29-18-10-4-11-19-29)32(39-23-28-16-8-3-9-17-28)31(42-35)26-38-22-27-14-6-2-7-15-27/h2-21,31-35H,22-26H2,1H3/t31-,32-,33+,34-,35+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-methylsulfonylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,3R,4S,5R,6R)-2-methylsulfonylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 634.82 g/mol, XLogP of 6.38, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-methylsulfonylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 11157955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).