[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl methanesulfonate

C23H24F6O5S — CID 91207957

IUPAC[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl methanesulfonate
SMILESC[C@@H](O[C@H]1COC[C@@H](COS(C)(=O)=O)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6O5S/c1-14(16-8-18(22(24,25)26)10-19(9-16)23(27,28)29)34-20-13-32-11-17(12-33-35(2,30)31)21(20)15-6-4-3-5-7-15/h3-10,14,17,20-21H,11-13H2,1-2H3/t14-,17+,20+,21?/m1/s1
InChIKeySISGKCYRTDTDLS-MWUPSAKLSA-N
MW526.50 g/mol
LogP5.58
Rot. Bonds7

About [(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl methanesulfonate

[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl methanesulfonate (PubChem CID 91207957) has the molecular formula C23H24F6O5S and a molecular weight of 526.50 g/mol. Its IUPAC name is [(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl methanesulfonate
PubChem CID91207957
Molecular FormulaC23H24F6O5S
Molecular Weight526.50 g/mol
Exact Mass526.12
IUPAC Name[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl methanesulfonate
SMILESC[C@@H](O[C@H]1COC[C@@H](COS(C)(=O)=O)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6O5S/c1-14(16-8-18(22(24,25)26)10-19(9-16)23(27,28)29)34-20-13-32-11-17(12-33-35(2,30)31)21(20)15-6-4-3-5-7-15/h3-10,14,17,20-21H,11-13H2,1-2H3/t14-,17+,20+,21?/m1/s1
InChIKeySISGKCYRTDTDLS-MWUPSAKLSA-N
XLogP5.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl methanesulfonate?
The IUPAC name of [(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl methanesulfonate (CID 91207957) is [(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl methanesulfonate is C[C@@H](O[C@H]1COC[C@@H](COS(C)(=O)=O)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl methanesulfonate?
The InChIKey is SISGKCYRTDTDLS-MWUPSAKLSA-N. The full InChI is InChI=1S/C23H24F6O5S/c1-14(16-8-18(22(24,25)26)10-19(9-16)23(27,28)29)34-20-13-32-11-17(12-33-35(2,30)31)21(20)15-6-4-3-5-7-15/h3-10,14,17,20-21H,11-13H2,1-2H3/t14-,17+,20+,21?/m1/s1.
What are the key properties of [(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl methanesulfonate?
[(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl methanesulfonate has a molecular weight of 526.50 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl methanesulfonate is sourced from PubChem (CID 91207957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).