[(1S,2S,5R,6S)-2,5-difluoro-6-[4-(4-propylcyclohexyl)phenyl]cyclohex-3-en-1-yl] trifluoromethanesulfonate

C22H27F5O3S — CID 139192776

IUPAC[(1S,2S,5R,6S)-2,5-difluoro-6-[4-(4-propylcyclohexyl)phenyl]cyclohex-3-en-1-yl] trifluoromethanesulfonate
SMILESCCCC1CCC(c2ccc([C@H]3[C@H](OS(=O)(=O)C(F)(F)F)[C@@H](F)C=C[C@H]3F)cc2)CC1
InChIInChI=1S/C22H27F5O3S/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)20-18(23)12-13-19(24)21(20)30-31(28,29)22(25,26)27/h8-15,18-21H,2-7H2,1H3/t14?,15?,18-,19+,20-,21-/m1/s1
InChIKeyWPILXJVUXFTKNQ-KFTBELRBSA-N
MW466.51 g/mol
LogP6.32
Rot. Bonds6

About [(1S,2S,5R,6S)-2,5-difluoro-6-[4-(4-propylcyclohexyl)phenyl]cyclohex-3-en-1-yl] trifluoromethanesulfonate

[(1S,2S,5R,6S)-2,5-difluoro-6-[4-(4-propylcyclohexyl)phenyl]cyclohex-3-en-1-yl] trifluoromethanesulfonate (PubChem CID 139192776) has the molecular formula C22H27F5O3S and a molecular weight of 466.51 g/mol. Its IUPAC name is [(1S,2S,5R,6S)-2,5-difluoro-6-[4-(4-propylcyclohexyl)phenyl]cyclohex-3-en-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,2S,5R,6S)-2,5-difluoro-6-[4-(4-propylcyclohexyl)phenyl]cyclohex-3-en-1-yl] trifluoromethanesulfonate
PubChem CID139192776
Molecular FormulaC22H27F5O3S
Molecular Weight466.51 g/mol
Exact Mass466.16
IUPAC Name[(1S,2S,5R,6S)-2,5-difluoro-6-[4-(4-propylcyclohexyl)phenyl]cyclohex-3-en-1-yl] trifluoromethanesulfonate
SMILESCCCC1CCC(c2ccc([C@H]3[C@H](OS(=O)(=O)C(F)(F)F)[C@@H](F)C=C[C@H]3F)cc2)CC1
InChIInChI=1S/C22H27F5O3S/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)20-18(23)12-13-19(24)21(20)30-31(28,29)22(25,26)27/h8-15,18-21H,2-7H2,1H3/t14?,15?,18-,19+,20-,21-/m1/s1
InChIKeyWPILXJVUXFTKNQ-KFTBELRBSA-N
XLogP6.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,6S)-2,5-difluoro-6-[4-(4-propylcyclohexyl)phenyl]cyclohex-3-en-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(1S,2S,5R,6S)-2,5-difluoro-6-[4-(4-propylcyclohexyl)phenyl]cyclohex-3-en-1-yl] trifluoromethanesulfonate (CID 139192776) is [(1S,2S,5R,6S)-2,5-difluoro-6-[4-(4-propylcyclohexyl)phenyl]cyclohex-3-en-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,2S,5R,6S)-2,5-difluoro-6-[4-(4-propylcyclohexyl)phenyl]cyclohex-3-en-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,2S,5R,6S)-2,5-difluoro-6-[4-(4-propylcyclohexyl)phenyl]cyclohex-3-en-1-yl] trifluoromethanesulfonate is CCCC1CCC(c2ccc([C@H]3[C@H](OS(=O)(=O)C(F)(F)F)[C@@H](F)C=C[C@H]3F)cc2)CC1.
What is the InChIKey of [(1S,2S,5R,6S)-2,5-difluoro-6-[4-(4-propylcyclohexyl)phenyl]cyclohex-3-en-1-yl] trifluoromethanesulfonate?
The InChIKey is WPILXJVUXFTKNQ-KFTBELRBSA-N. The full InChI is InChI=1S/C22H27F5O3S/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)20-18(23)12-13-19(24)21(20)30-31(28,29)22(25,26)27/h8-15,18-21H,2-7H2,1H3/t14?,15?,18-,19+,20-,21-/m1/s1.
What are the key properties of [(1S,2S,5R,6S)-2,5-difluoro-6-[4-(4-propylcyclohexyl)phenyl]cyclohex-3-en-1-yl] trifluoromethanesulfonate?
[(1S,2S,5R,6S)-2,5-difluoro-6-[4-(4-propylcyclohexyl)phenyl]cyclohex-3-en-1-yl] trifluoromethanesulfonate has a molecular weight of 466.51 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,6S)-2,5-difluoro-6-[4-(4-propylcyclohexyl)phenyl]cyclohex-3-en-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 139192776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).