[2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate

C23H32F3NO3S — CID 174961393

IUPAC[2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate
SMILESCCCCCCCCCC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c2)CC1
InChIInChI=1S/C23H32F3NO3S/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)20-14-15-22(21(16-20)17-27)30-31(28,29)23(24,25)26/h14-16,18-19H,2-13H2,1H3
InChIKeyGKWAZILBDXZGJT-UHFFFAOYSA-N
MW459.57 g/mol
LogP7.20
Rot. Bonds11

About [2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate

[2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate (PubChem CID 174961393) has the molecular formula C23H32F3NO3S and a molecular weight of 459.57 g/mol. Its IUPAC name is [2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate
PubChem CID174961393
Molecular FormulaC23H32F3NO3S
Molecular Weight459.57 g/mol
Exact Mass459.21
IUPAC Name[2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate
SMILESCCCCCCCCCC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c2)CC1
InChIInChI=1S/C23H32F3NO3S/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)20-14-15-22(21(16-20)17-27)30-31(28,29)23(24,25)26/h14-16,18-19H,2-13H2,1H3
InChIKeyGKWAZILBDXZGJT-UHFFFAOYSA-N
XLogP7.20
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid
CID 174961403
[2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 174961456
5-(4-hexylcyclohexyl)-2-methoxybenzonitrile
CID 141494604
[1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate
CID 139850018
[4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 86176497
2-hydroxy-5-(4-nonylcyclohexyl)benzonitrile
CID 141494504
5-(4-decylcyclohexyl)-2-hydroxybenzonitrile
CID 141494598
(2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate
CID 54211713
[1-fluoro-6-[4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 139849939
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate
CID 19103692
(6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate
CID 164528977
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035

Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate (CID 174961393) is [2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate is CCCCCCCCCC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c2)CC1.
What is the InChIKey of [2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate?
The InChIKey is GKWAZILBDXZGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3NO3S/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)20-14-15-22(21(16-20)17-27)30-31(28,29)23(24,25)26/h14-16,18-19H,2-13H2,1H3.
What are the key properties of [2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate?
[2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate has a molecular weight of 459.57 g/mol, XLogP of 7.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 174961393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).