3-[(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]prop-2-ynyl methanesulfonate

C25H24F6O5S — CID 23389260

IUPAC3-[(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]prop-2-ynyl methanesulfonate
SMILESCC(O[C@H]1OCC[C@@H](C#CCOS(C)(=O)=O)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F6O5S/c1-16(19-13-20(24(26,27)28)15-21(14-19)25(29,30)31)36-23-22(17-7-4-3-5-8-17)18(10-12-34-23)9-6-11-35-37(2,32)33/h3-5,7-8,13-16,18,22-23H,10-12H2,1-2H3/t16?,18-,22?,23-/m1/s1
InChIKeyLVNUSMMYVZDUQN-NITVQUNTSA-N
MW550.52 g/mol
LogP5.93
Rot. Bonds6

About 3-[(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]prop-2-ynyl methanesulfonate

3-[(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]prop-2-ynyl methanesulfonate (PubChem CID 23389260) has the molecular formula C25H24F6O5S and a molecular weight of 550.52 g/mol. Its IUPAC name is 3-[(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]prop-2-ynyl methanesulfonate.

Molecular Properties

Compound Name3-[(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]prop-2-ynyl methanesulfonate
PubChem CID23389260
Molecular FormulaC25H24F6O5S
Molecular Weight550.52 g/mol
Exact Mass550.12
IUPAC Name3-[(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]prop-2-ynyl methanesulfonate
SMILESCC(O[C@H]1OCC[C@@H](C#CCOS(C)(=O)=O)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F6O5S/c1-16(19-13-20(24(26,27)28)15-21(14-19)25(29,30)31)36-23-22(17-7-4-3-5-8-17)18(10-12-34-23)9-6-11-35-37(2,32)33/h3-5,7-8,13-16,18,22-23H,10-12H2,1-2H3/t16?,18-,22?,23-/m1/s1
InChIKeyLVNUSMMYVZDUQN-NITVQUNTSA-N
XLogP5.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.52
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]prop-2-ynyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]prop-2-ynyl methanesulfonate?
The IUPAC name of 3-[(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]prop-2-ynyl methanesulfonate (CID 23389260) is 3-[(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]prop-2-ynyl methanesulfonate.
What is the SMILES notation for 3-[(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]prop-2-ynyl methanesulfonate?
The canonical SMILES for 3-[(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]prop-2-ynyl methanesulfonate is CC(O[C@H]1OCC[C@@H](C#CCOS(C)(=O)=O)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]prop-2-ynyl methanesulfonate?
The InChIKey is LVNUSMMYVZDUQN-NITVQUNTSA-N. The full InChI is InChI=1S/C25H24F6O5S/c1-16(19-13-20(24(26,27)28)15-21(14-19)25(29,30)31)36-23-22(17-7-4-3-5-8-17)18(10-12-34-23)9-6-11-35-37(2,32)33/h3-5,7-8,13-16,18,22-23H,10-12H2,1-2H3/t16?,18-,22?,23-/m1/s1.
What are the key properties of 3-[(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]prop-2-ynyl methanesulfonate?
3-[(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]prop-2-ynyl methanesulfonate has a molecular weight of 550.52 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]prop-2-ynyl methanesulfonate is sourced from PubChem (CID 23389260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).