[4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]phenyl] trifluoromethanesulfonate

C18H23F3O5S — CID 18979600

IUPAC[4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2CCC(CCC3OCCO3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C18H23F3O5S/c19-18(20,21)27(22,23)26-16-8-6-15(7-9-16)14-4-1-13(2-5-14)3-10-17-24-11-12-25-17/h6-9,13-14,17H,1-5,10-12H2
InChIKeyOKNPOMMGCZNVFK-UHFFFAOYSA-N
MW408.44 g/mol
LogP4.34
Rot. Bonds6

About [4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]phenyl] trifluoromethanesulfonate

[4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]phenyl] trifluoromethanesulfonate (PubChem CID 18979600) has the molecular formula C18H23F3O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is [4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]phenyl] trifluoromethanesulfonate
PubChem CID18979600
Molecular FormulaC18H23F3O5S
Molecular Weight408.44 g/mol
Exact Mass408.12
IUPAC Name[4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2CCC(CCC3OCCO3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C18H23F3O5S/c19-18(20,21)27(22,23)26-16-8-6-15(7-9-16)14-4-1-13(2-5-14)3-10-17-24-11-12-25-17/h6-9,13-14,17H,1-5,10-12H2
InChIKeyOKNPOMMGCZNVFK-UHFFFAOYSA-N
XLogP4.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-(1,3-dioxolan-2-yl)but-1-en-2-yl] trifluoromethanesulfonate
CID 16723647
[4-Methyl-2-[3-(oxan-2-yloxy)propyl]phenyl] trifluoromethanesulfonate
CID 135017427
[4-(4-Propylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 10861063
spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-naphthalene]-1'-yl trifluoromethanesulfonate
CID 11515583
CID 15158964
CID 15158964
[4-(1,4-Dioxaspiro[4.5]decan-8-yl)phenyl] trifluoromethanesulfonate
CID 15638752
[4-(Oxan-4-yl)phenyl] trifluoromethanesulfonate
CID 18402509
[4-(1,4-Dioxaspiro[4.5]decan-3-yl)phenyl] trifluoromethanesulfonate
CID 19095000
[4-[(8R,9S,10R,11S,13S,17S)-17-hydroxy-13,17-dimethylspiro[1,2,4,7,8,9,10,11,12,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] trifluoromethanesulfonate
CID 22853996
4-(2-(4-(4-Ethoxymethylcyclohexyl) cyclohexyl) ethyl) trifluoromethylsulfonyloxybenzene
CID 54072023
[4-(4-Methyloxolan-3-yl)phenyl] trifluoromethanesulfonate
CID 59185731
2-[2-[4-(2,3-Difluoro-4-methoxyphenyl)cyclohexyl]ethyl]-1,3-dioxolane
CID 67445463

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]phenyl] trifluoromethanesulfonate (CID 18979600) is [4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C2CCC(CCC3OCCO3)CC2)cc1)C(F)(F)F.
What is the InChIKey of [4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]phenyl] trifluoromethanesulfonate?
The InChIKey is OKNPOMMGCZNVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O5S/c19-18(20,21)27(22,23)26-16-8-6-15(7-9-16)14-4-1-13(2-5-14)3-10-17-24-11-12-25-17/h6-9,13-14,17H,1-5,10-12H2.
What are the key properties of [4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]phenyl] trifluoromethanesulfonate?
[4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]phenyl] trifluoromethanesulfonate has a molecular weight of 408.44 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 18979600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).