[3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfonate;prop-1-ene

C17H21F3O5S — CID 164531210

IUPAC[3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfonate;prop-1-ene
SMILESC=CC.CC1=CC(c2c(O)cc(OS(=O)(=O)C(F)(F)F)cc2O)CCC1
InChIInChI=1S/C14H15F3O5S.C3H6/c1-8-3-2-4-9(5-8)13-11(18)6-10(7-12(13)19)22-23(20,21)14(15,16)17;1-3-2/h5-7,9,18-19H,2-4H2,1H3;3H,1H2,2H3
InChIKeyLGWRFDCZWGURQD-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.73
Rot. Bonds3

About [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfonate;prop-1-ene

[3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfonate;prop-1-ene (PubChem CID 164531210) has the molecular formula C17H21F3O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfonate;prop-1-ene.

Molecular Properties

Compound Name[3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfonate;prop-1-ene
PubChem CID164531210
Molecular FormulaC17H21F3O5S
Molecular Weight394.41 g/mol
Exact Mass394.11
IUPAC Name[3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfonate;prop-1-ene
SMILESC=CC.CC1=CC(c2c(O)cc(OS(=O)(=O)C(F)(F)F)cc2O)CCC1
InChIInChI=1S/C14H15F3O5S.C3H6/c1-8-3-2-4-9(5-8)13-11(18)6-10(7-12(13)19)22-23(20,21)14(15,16)17;1-3-2/h5-7,9,18-19H,2-4H2,1H3;3H,1H2,2H3
InChIKeyLGWRFDCZWGURQD-UHFFFAOYSA-N
XLogP4.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfonate;prop-1-ene 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

Hexylresorcinol
CID 3610
4-(1-Phenylethyl)-1,3-benzenediol
CID 11171903
Abnormal Cannabidiol
CID 89949
5-Methyl-4-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-1,3-benzenediol
CID 45073499
4-tert-Octylresorcinol
CID 220749
4-Dodecylresorcinol
CID 90458
4-Cyclohexylresorcinol
CID 75055
4-[(1S)-1-phenylprop-2-enyl]benzene-1,3-diol
CID 11447476
US9682910, 4-(1-phenylpropan-2-yl)benzene-1,3-diol (21)
CID 18459633
Pentylresorcinol
CID 68287
CBD, abnormal
CID 9839852
4-Isopropylresorcinol
CID 90135

Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfonate;prop-1-ene?
The IUPAC name of [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfonate;prop-1-ene (CID 164531210) is [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfonate;prop-1-ene.
What is the SMILES notation for [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfonate;prop-1-ene?
The canonical SMILES for [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfonate;prop-1-ene is C=CC.CC1=CC(c2c(O)cc(OS(=O)(=O)C(F)(F)F)cc2O)CCC1.
What is the InChIKey of [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfonate;prop-1-ene?
The InChIKey is LGWRFDCZWGURQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O5S.C3H6/c1-8-3-2-4-9(5-8)13-11(18)6-10(7-12(13)19)22-23(20,21)14(15,16)17;1-3-2/h5-7,9,18-19H,2-4H2,1H3;3H,1H2,2H3.
What are the key properties of [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfonate;prop-1-ene?
[3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfonate;prop-1-ene has a molecular weight of 394.41 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfonate;prop-1-ene is sourced from PubChem (CID 164531210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).