[(2R,3R,4S,5S,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]sulfonyloxyoxan-3-yl] acetate

C35H33F3O8S2 — CID 102215738

IUPAC[(2R,3R,4S,5S,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]sulfonyloxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H](OS(=O)(=O)c2ccccc2C(F)(F)F)[C@H](Sc2ccccc2)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C35H33F3O8S2/c1-24(39)44-31-29(23-42-21-25-13-5-2-6-14-25)45-34(47-27-17-9-4-10-18-27)33(32(31)43-22-26-15-7-3-8-16-26)46-48(40,41)30-20-12-11-19-28(30)35(36,37)38/h2-20,29,31-34H,21-23H2,1H3/t29-,31-,32+,33+,34+/m1/s1
InChIKeyHUSBFNRXDNIAGR-MHJLVBFZSA-N
MW702.77 g/mol
LogP7.03
Rot. Bonds13

About [(2R,3R,4S,5S,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]sulfonyloxyoxan-3-yl] acetate

[(2R,3R,4S,5S,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]sulfonyloxyoxan-3-yl] acetate (PubChem CID 102215738) has the molecular formula C35H33F3O8S2 and a molecular weight of 702.77 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]sulfonyloxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]sulfonyloxyoxan-3-yl] acetate
PubChem CID102215738
Molecular FormulaC35H33F3O8S2
Molecular Weight702.77 g/mol
Exact Mass702.16
IUPAC Name[(2R,3R,4S,5S,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]sulfonyloxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H](OS(=O)(=O)c2ccccc2C(F)(F)F)[C@H](Sc2ccccc2)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C35H33F3O8S2/c1-24(39)44-31-29(23-42-21-25-13-5-2-6-14-25)45-34(47-27-17-9-4-10-18-27)33(32(31)43-22-26-15-7-3-8-16-26)46-48(40,41)30-20-12-11-19-28(30)35(36,37)38/h2-20,29,31-34H,21-23H2,1H3/t29-,31-,32+,33+,34+/m1/s1
InChIKeyHUSBFNRXDNIAGR-MHJLVBFZSA-N
XLogP7.03
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.77
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]sulfonyloxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]sulfonyloxyoxan-3-yl] acetate (CID 102215738) is [(2R,3R,4S,5S,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]sulfonyloxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]sulfonyloxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]sulfonyloxyoxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H](OS(=O)(=O)c2ccccc2C(F)(F)F)[C@H](Sc2ccccc2)O[C@@H]1COCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]sulfonyloxyoxan-3-yl] acetate?
The InChIKey is HUSBFNRXDNIAGR-MHJLVBFZSA-N. The full InChI is InChI=1S/C35H33F3O8S2/c1-24(39)44-31-29(23-42-21-25-13-5-2-6-14-25)45-34(47-27-17-9-4-10-18-27)33(32(31)43-22-26-15-7-3-8-16-26)46-48(40,41)30-20-12-11-19-28(30)35(36,37)38/h2-20,29,31-34H,21-23H2,1H3/t29-,31-,32+,33+,34+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]sulfonyloxyoxan-3-yl] acetate?
[(2R,3R,4S,5S,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]sulfonyloxyoxan-3-yl] acetate has a molecular weight of 702.77 g/mol, XLogP of 7.03, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]sulfonyloxyoxan-3-yl] acetate is sourced from PubChem (CID 102215738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).