(3R,4S,5S)-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolane-2,3,4-triol

C12H13F3O4S — CID 46875262

IUPAC(3R,4S,5S)-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolane-2,3,4-triol
SMILESOC1O[C@H](CSc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H13F3O4S/c13-12(14,15)6-1-3-7(4-2-6)20-5-8-9(16)10(17)11(18)19-8/h1-4,8-11,16-18H,5H2/t8-,9-,10-,11?/m1/s1
InChIKeySMLYITFXAUMWOH-QHPFDFDXSA-N
MW310.29 g/mol
LogP1.24
Rot. Bonds3

About (3R,4S,5S)-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolane-2,3,4-triol

(3R,4S,5S)-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolane-2,3,4-triol (PubChem CID 46875262) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is (3R,4S,5S)-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolane-2,3,4-triol.

Molecular Properties

Compound Name(3R,4S,5S)-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolane-2,3,4-triol
PubChem CID46875262
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Name(3R,4S,5S)-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolane-2,3,4-triol
SMILESOC1O[C@H](CSc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H13F3O4S/c13-12(14,15)6-1-3-7(4-2-6)20-5-8-9(16)10(17)11(18)19-8/h1-4,8-11,16-18H,5H2/t8-,9-,10-,11?/m1/s1
InChIKeySMLYITFXAUMWOH-QHPFDFDXSA-N
XLogP1.24
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolane-2,3,4-triol?
The IUPAC name of (3R,4S,5S)-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolane-2,3,4-triol (CID 46875262) is (3R,4S,5S)-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolane-2,3,4-triol.
What is the SMILES notation for (3R,4S,5S)-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolane-2,3,4-triol?
The canonical SMILES for (3R,4S,5S)-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolane-2,3,4-triol is OC1O[C@H](CSc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S)-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolane-2,3,4-triol?
The InChIKey is SMLYITFXAUMWOH-QHPFDFDXSA-N. The full InChI is InChI=1S/C12H13F3O4S/c13-12(14,15)6-1-3-7(4-2-6)20-5-8-9(16)10(17)11(18)19-8/h1-4,8-11,16-18H,5H2/t8-,9-,10-,11?/m1/s1.
What are the key properties of (3R,4S,5S)-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolane-2,3,4-triol?
(3R,4S,5S)-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolane-2,3,4-triol has a molecular weight of 310.29 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolane-2,3,4-triol is sourced from PubChem (CID 46875262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).