[(3S,4R,6S)-4-methylsulfonyloxy-6-phenyl-6-sulfanyloxan-3-yl] benzoate

C19H20O6S2 — CID 131740616

IUPAC[(3S,4R,6S)-4-methylsulfonyloxy-6-phenyl-6-sulfanyloxan-3-yl] benzoate
SMILESCS(=O)(=O)O[C@@H]1C[C@](S)(c2ccccc2)OC[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H20O6S2/c1-27(21,22)25-16-12-19(26,15-10-6-3-7-11-15)23-13-17(16)24-18(20)14-8-4-2-5-9-14/h2-11,16-17,26H,12-13H2,1H3/t16-,17+,19+/m1/s1
InChIKeyGEDJPYOGKGWNJP-AOIWGVFYSA-N
MW408.50 g/mol
LogP2.76
Rot. Bonds5

About [(3S,4R,6S)-4-methylsulfonyloxy-6-phenyl-6-sulfanyloxan-3-yl] benzoate

[(3S,4R,6S)-4-methylsulfonyloxy-6-phenyl-6-sulfanyloxan-3-yl] benzoate (PubChem CID 131740616) has the molecular formula C19H20O6S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is [(3S,4R,6S)-4-methylsulfonyloxy-6-phenyl-6-sulfanyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,6S)-4-methylsulfonyloxy-6-phenyl-6-sulfanyloxan-3-yl] benzoate
PubChem CID131740616
Molecular FormulaC19H20O6S2
Molecular Weight408.50 g/mol
Exact Mass408.07
IUPAC Name[(3S,4R,6S)-4-methylsulfonyloxy-6-phenyl-6-sulfanyloxan-3-yl] benzoate
SMILESCS(=O)(=O)O[C@@H]1C[C@](S)(c2ccccc2)OC[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H20O6S2/c1-27(21,22)25-16-12-19(26,15-10-6-3-7-11-15)23-13-17(16)24-18(20)14-8-4-2-5-9-14/h2-11,16-17,26H,12-13H2,1H3/t16-,17+,19+/m1/s1
InChIKeyGEDJPYOGKGWNJP-AOIWGVFYSA-N
XLogP2.76
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate
CID 159037997
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 101172944
[(1S,3R,4R,5R)-3,4-dihydroxy-1-methoxycarbonyl-5-methylsulfonyloxycyclohexyl] benzoate
CID 10691671
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate
CID 141187477
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724
[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
CID 163022337
[(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171126760

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-4-methylsulfonyloxy-6-phenyl-6-sulfanyloxan-3-yl] benzoate?
The IUPAC name of [(3S,4R,6S)-4-methylsulfonyloxy-6-phenyl-6-sulfanyloxan-3-yl] benzoate (CID 131740616) is [(3S,4R,6S)-4-methylsulfonyloxy-6-phenyl-6-sulfanyloxan-3-yl] benzoate.
What is the SMILES notation for [(3S,4R,6S)-4-methylsulfonyloxy-6-phenyl-6-sulfanyloxan-3-yl] benzoate?
The canonical SMILES for [(3S,4R,6S)-4-methylsulfonyloxy-6-phenyl-6-sulfanyloxan-3-yl] benzoate is CS(=O)(=O)O[C@@H]1C[C@](S)(c2ccccc2)OC[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4R,6S)-4-methylsulfonyloxy-6-phenyl-6-sulfanyloxan-3-yl] benzoate?
The InChIKey is GEDJPYOGKGWNJP-AOIWGVFYSA-N. The full InChI is InChI=1S/C19H20O6S2/c1-27(21,22)25-16-12-19(26,15-10-6-3-7-11-15)23-13-17(16)24-18(20)14-8-4-2-5-9-14/h2-11,16-17,26H,12-13H2,1H3/t16-,17+,19+/m1/s1.
What are the key properties of [(3S,4R,6S)-4-methylsulfonyloxy-6-phenyl-6-sulfanyloxan-3-yl] benzoate?
[(3S,4R,6S)-4-methylsulfonyloxy-6-phenyl-6-sulfanyloxan-3-yl] benzoate has a molecular weight of 408.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-4-methylsulfonyloxy-6-phenyl-6-sulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 131740616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).