1-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]ethyl benzenesulfonate

C27H24F6O4S — CID 23364818

IUPAC1-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]ethyl benzenesulfonate
SMILESCC(OS(=O)(=O)c1ccccc1)C1CCC(c2ccc(-c3cc(F)c(OC(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C27H24F6O4S/c1-16(37-38(34,35)21-5-3-2-4-6-21)17-7-9-18(10-8-17)19-11-12-22(23(28)13-19)20-14-24(29)26(25(30)15-20)36-27(31,32)33/h2-6,11-18H,7-10H2,1H3
InChIKeyHNNCMHCGSRWLKP-UHFFFAOYSA-N
MW558.54 g/mol
LogP7.74
Rot. Bonds7

About 1-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]ethyl benzenesulfonate

1-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]ethyl benzenesulfonate (PubChem CID 23364818) has the molecular formula C27H24F6O4S and a molecular weight of 558.54 g/mol. Its IUPAC name is 1-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]ethyl benzenesulfonate.

Molecular Properties

Compound Name1-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]ethyl benzenesulfonate
PubChem CID23364818
Molecular FormulaC27H24F6O4S
Molecular Weight558.54 g/mol
Exact Mass558.13
IUPAC Name1-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]ethyl benzenesulfonate
SMILESCC(OS(=O)(=O)c1ccccc1)C1CCC(c2ccc(-c3cc(F)c(OC(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C27H24F6O4S/c1-16(37-38(34,35)21-5-3-2-4-6-21)17-7-9-18(10-8-17)19-11-12-22(23(28)13-19)20-14-24(29)26(25(30)15-20)36-27(31,32)33/h2-6,11-18H,7-10H2,1H3
InChIKeyHNNCMHCGSRWLKP-UHFFFAOYSA-N
XLogP7.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]ethyl benzenesulfonate?
The IUPAC name of 1-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]ethyl benzenesulfonate (CID 23364818) is 1-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]ethyl benzenesulfonate.
What is the SMILES notation for 1-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]ethyl benzenesulfonate?
The canonical SMILES for 1-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]ethyl benzenesulfonate is CC(OS(=O)(=O)c1ccccc1)C1CCC(c2ccc(-c3cc(F)c(OC(F)(F)F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 1-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]ethyl benzenesulfonate?
The InChIKey is HNNCMHCGSRWLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6O4S/c1-16(37-38(34,35)21-5-3-2-4-6-21)17-7-9-18(10-8-17)19-11-12-22(23(28)13-19)20-14-24(29)26(25(30)15-20)36-27(31,32)33/h2-6,11-18H,7-10H2,1H3.
What are the key properties of 1-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]ethyl benzenesulfonate?
1-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]ethyl benzenesulfonate has a molecular weight of 558.54 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]ethyl benzenesulfonate is sourced from PubChem (CID 23364818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).