[4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate

C18H25F3O3S — CID 86176497

IUPAC[4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate
SMILESCCCCCC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H25F3O3S/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)24-25(22,23)18(19,20)21/h10-15H,2-9H2,1H3
InChIKeyZNLXDNWXJZODJL-UHFFFAOYSA-N
MW378.46 g/mol
LogP5.77
Rot. Bonds7

About [4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate

[4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate (PubChem CID 86176497) has the molecular formula C18H25F3O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is [4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate
PubChem CID86176497
Molecular FormulaC18H25F3O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC Name[4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate
SMILESCCCCCC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H25F3O3S/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)24-25(22,23)18(19,20)21/h10-15H,2-9H2,1H3
InChIKeyZNLXDNWXJZODJL-UHFFFAOYSA-N
XLogP5.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.46
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
CID 58909683
[2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 174961393
[1-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 139849939
[1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate
CID 139850018
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
methanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 174961457
1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
CID 139724432

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate (CID 86176497) is [4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate is CCCCCC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate?
The InChIKey is ZNLXDNWXJZODJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O3S/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)24-25(22,23)18(19,20)21/h10-15H,2-9H2,1H3.
What are the key properties of [4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate?
[4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate has a molecular weight of 378.46 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86176497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).