[2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid

C18H24F3NO6S2 — CID 174961403

IUPAC[2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid
SMILESCCCC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c2)CC1.CS(=O)(=O)O
InChIInChI=1S/C17H20F3NO3S.CH4O3S/c1-2-3-12-4-6-13(7-5-12)14-8-9-16(15(10-14)11-21)24-25(22,23)17(18,19)20;1-5(2,3)4/h8-10,12-13H,2-7H2,1H3;1H3,(H,2,3,4)
InChIKeyMPFRNLGTHMYJLG-UHFFFAOYSA-N
MW471.52 g/mol
LogP4.36
Rot. Bonds5

About [2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid

[2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid (PubChem CID 174961403) has the molecular formula C18H24F3NO6S2 and a molecular weight of 471.52 g/mol. Its IUPAC name is [2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid.

Molecular Properties

Compound Name[2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid
PubChem CID174961403
Molecular FormulaC18H24F3NO6S2
Molecular Weight471.52 g/mol
Exact Mass471.10
IUPAC Name[2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid
SMILESCCCC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c2)CC1.CS(=O)(=O)O
InChIInChI=1S/C17H20F3NO3S.CH4O3S/c1-2-3-12-4-6-13(7-5-12)14-8-9-16(15(10-14)11-21)24-25(22,23)17(18,19)20;1-5(2,3)4/h8-10,12-13H,2-7H2,1H3;1H3,(H,2,3,4)
InChIKeyMPFRNLGTHMYJLG-UHFFFAOYSA-N
XLogP4.36
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 174961393
[2-cyano-4-(4-methylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 174961456
(2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 54145493
(6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate
CID 164528977
5-(4-hexylcyclohexyl)-2-methoxybenzonitrile
CID 141494604
4-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile
CID 22590745
[1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-yl] trifluoromethanesulfonate
CID 139850018
[4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 86176497
2-fluoro-4-[6-(4-propylcyclohexyl)naphthalen-2-yl]benzonitrile
CID 20603170
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate
CID 19103692
methanesulfonic acid;[4-(4-prop-2-enylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 174961457
2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzonitrile
CID 23052003

Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid?
The IUPAC name of [2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid (CID 174961403) is [2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid.
What is the SMILES notation for [2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid?
The canonical SMILES for [2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid is CCCC1CCC(c2ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c2)CC1.CS(=O)(=O)O.
What is the InChIKey of [2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid?
The InChIKey is MPFRNLGTHMYJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3S.CH4O3S/c1-2-3-12-4-6-13(7-5-12)14-8-9-16(15(10-14)11-21)24-25(22,23)17(18,19)20;1-5(2,3)4/h8-10,12-13H,2-7H2,1H3;1H3,(H,2,3,4).
What are the key properties of [2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid?
[2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid has a molecular weight of 471.52 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-(4-propylcyclohexyl)phenyl] trifluoromethanesulfonate;methanesulfonic acid is sourced from PubChem (CID 174961403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).