(2R,3S)-2-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyloxane

C18H17F3OS — CID 85090297

IUPAC(2R,3S)-2-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyloxane
SMILESFC(F)(F)c1ccc(S[C@H]2CCCO[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C18H17F3OS/c19-18(20,21)14-8-10-15(11-9-14)23-16-7-4-12-22-17(16)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-17H,4,7,12H2/t16-,17+/m0/s1
InChIKeyXUCSPBNOJSHWNE-DLBZAZTESA-N
MW338.39 g/mol
LogP5.72
Rot. Bonds3

About (2R,3S)-2-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyloxane

(2R,3S)-2-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyloxane (PubChem CID 85090297) has the molecular formula C18H17F3OS and a molecular weight of 338.39 g/mol. Its IUPAC name is (2R,3S)-2-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyloxane.

Molecular Properties

Compound Name(2R,3S)-2-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyloxane
PubChem CID85090297
Molecular FormulaC18H17F3OS
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name(2R,3S)-2-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyloxane
SMILESFC(F)(F)c1ccc(S[C@H]2CCCO[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C18H17F3OS/c19-18(20,21)14-8-10-15(11-9-14)23-16-7-4-12-22-17(16)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-17H,4,7,12H2/t16-,17+/m0/s1
InChIKeyXUCSPBNOJSHWNE-DLBZAZTESA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.39
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyloxane?
The IUPAC name of (2R,3S)-2-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyloxane (CID 85090297) is (2R,3S)-2-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyloxane.
What is the SMILES notation for (2R,3S)-2-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyloxane?
The canonical SMILES for (2R,3S)-2-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyloxane is FC(F)(F)c1ccc(S[C@H]2CCCO[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2R,3S)-2-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyloxane?
The InChIKey is XUCSPBNOJSHWNE-DLBZAZTESA-N. The full InChI is InChI=1S/C18H17F3OS/c19-18(20,21)14-8-10-15(11-9-14)23-16-7-4-12-22-17(16)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-17H,4,7,12H2/t16-,17+/m0/s1.
What are the key properties of (2R,3S)-2-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyloxane?
(2R,3S)-2-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyloxane has a molecular weight of 338.39 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyloxane is sourced from PubChem (CID 85090297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).