(2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane

C33H33FO4S — CID 66728357

IUPAC(2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane
SMILESFC[C@H]1O[C@H](Sc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H33FO4S/c34-21-29-30(35-22-25-13-5-1-6-14-25)31(36-23-26-15-7-2-8-16-26)32(37-24-27-17-9-3-10-18-27)33(38-29)39-28-19-11-4-12-20-28/h1-20,29-33H,21-24H2/t29-,30-,31+,32+,33-/m1/s1
InChIKeyZEPPPDSVVCXOLD-UZGUBXJASA-N
MW544.69 g/mol
LogP7.23
Rot. Bonds12

About (2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane

(2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane (PubChem CID 66728357) has the molecular formula C33H33FO4S and a molecular weight of 544.69 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane
PubChem CID66728357
Molecular FormulaC33H33FO4S
Molecular Weight544.69 g/mol
Exact Mass544.21
IUPAC Name(2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane
SMILESFC[C@H]1O[C@H](Sc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H33FO4S/c34-21-29-30(35-22-25-13-5-1-6-14-25)31(36-23-26-15-7-2-8-16-26)32(37-24-27-17-9-3-10-18-27)33(38-29)39-28-19-11-4-12-20-28/h1-20,29-33H,21-24H2/t29-,30-,31+,32+,33-/m1/s1
InChIKeyZEPPPDSVVCXOLD-UZGUBXJASA-N
XLogP7.23
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane?
The IUPAC name of (2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane (CID 66728357) is (2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane is FC[C@H]1O[C@H](Sc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane?
The InChIKey is ZEPPPDSVVCXOLD-UZGUBXJASA-N. The full InChI is InChI=1S/C33H33FO4S/c34-21-29-30(35-22-25-13-5-1-6-14-25)31(36-23-26-15-7-2-8-16-26)32(37-24-27-17-9-3-10-18-27)33(38-29)39-28-19-11-4-12-20-28/h1-20,29-33H,21-24H2/t29-,30-,31+,32+,33-/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane?
(2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane has a molecular weight of 544.69 g/mol, XLogP of 7.23, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane is sourced from PubChem (CID 66728357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).