[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methyl methanesulfonate

C23H22F8O5S — CID 86606915

IUPAC[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methyl methanesulfonate
SMILESC[C@@H](O[C@H]1OCC[C@@H](COS(C)(=O)=O)C1c1ccc(F)c(F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F8O5S/c1-12(15-7-16(22(26,27)28)10-17(8-15)23(29,30)31)36-21-20(13-3-4-18(24)19(25)9-13)14(5-6-34-21)11-35-37(2,32)33/h3-4,7-10,12,14,20-21H,5-6,11H2,1-2H3/t12-,14+,20?,21-/m1/s1
InChIKeyCJBOFMPLGPQDIP-LKQFNGLTSA-N
MW562.48 g/mol
LogP6.20
Rot. Bonds7

About [(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methyl methanesulfonate

[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methyl methanesulfonate (PubChem CID 86606915) has the molecular formula C23H22F8O5S and a molecular weight of 562.48 g/mol. Its IUPAC name is [(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methyl methanesulfonate
PubChem CID86606915
Molecular FormulaC23H22F8O5S
Molecular Weight562.48 g/mol
Exact Mass562.11
IUPAC Name[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methyl methanesulfonate
SMILESC[C@@H](O[C@H]1OCC[C@@H](COS(C)(=O)=O)C1c1ccc(F)c(F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F8O5S/c1-12(15-7-16(22(26,27)28)10-17(8-15)23(29,30)31)36-21-20(13-3-4-18(24)19(25)9-13)14(5-6-34-21)11-35-37(2,32)33/h3-4,7-10,12,14,20-21H,5-6,11H2,1-2H3/t12-,14+,20?,21-/m1/s1
InChIKeyCJBOFMPLGPQDIP-LKQFNGLTSA-N
XLogP6.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.48
LogP ≤ 56.20
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 [(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methyl methanesulfonate?
The IUPAC name of [(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methyl methanesulfonate (CID 86606915) is [(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methyl methanesulfonate?
The canonical SMILES for [(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methyl methanesulfonate is C[C@@H](O[C@H]1OCC[C@@H](COS(C)(=O)=O)C1c1ccc(F)c(F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methyl methanesulfonate?
The InChIKey is CJBOFMPLGPQDIP-LKQFNGLTSA-N. The full InChI is InChI=1S/C23H22F8O5S/c1-12(15-7-16(22(26,27)28)10-17(8-15)23(29,30)31)36-21-20(13-3-4-18(24)19(25)9-13)14(5-6-34-21)11-35-37(2,32)33/h3-4,7-10,12,14,20-21H,5-6,11H2,1-2H3/t12-,14+,20?,21-/m1/s1.
What are the key properties of [(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methyl methanesulfonate?
[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methyl methanesulfonate has a molecular weight of 562.48 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 86606915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).