(6-butyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate

C17H21F3O3S2 — CID 134932117

IUPAC(6-butyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCCCCC1CCCC(Sc2ccccc2)=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H21F3O3S2/c1-2-3-8-13-9-7-12-15(24-14-10-5-4-6-11-14)16(13)23-25(21,22)17(18,19)20/h4-6,10-11,13H,2-3,7-9,12H2,1H3
InChIKeyGHXFZHXZAQXSOD-UHFFFAOYSA-N
MW394.48 g/mol
LogP5.85
Rot. Bonds7

About (6-butyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate

(6-butyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate (PubChem CID 134932117) has the molecular formula C17H21F3O3S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (6-butyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-butyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate
PubChem CID134932117
Molecular FormulaC17H21F3O3S2
Molecular Weight394.48 g/mol
Exact Mass394.09
IUPAC Name(6-butyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCCCCC1CCCC(Sc2ccccc2)=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H21F3O3S2/c1-2-3-8-13-9-7-12-15(24-14-10-5-4-6-11-14)16(13)23-25(21,22)17(18,19)20/h4-6,10-11,13H,2-3,7-9,12H2,1H3
InChIKeyGHXFZHXZAQXSOD-UHFFFAOYSA-N
XLogP5.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6-butyl-2-phenylsulfanylcyclohexen-1-yl) 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

[1,1-Difluoro-2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl]sulfonylbenzene
CID 135063106
(Difluoro(phenylsulfonyl)methyl)cyclododecane
CID 163297678
((1,1-Difluoro-2-propylhexyl)sulfonyl)benzene
CID 163297700
((Difluoro(2-methylcyclohexyl)methyl)sulfonyl)benzene
CID 163297731
((Cyclohexyldifluoromethyl)sulfonyl)benzene
CID 163297762
((3-Cyclohexyl-1,1-difluoropropyl)sulfonyl)benzene
CID 163297793
[(E)-5-phenylsulfanyloct-4-en-4-yl] trifluoromethanesulfonate
CID 176422806
7-[Benzenesulfonyl(difluoro)methyl]tridecan-7-ol
CID 11474785
alpha-(Phenylsulfonyldifluoromethyl)cyclohexanemethanol
CID 19804783
(6R)-1-(benzenesulfonyl)-2,3,5,6-tetramethyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 70913740
(3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol
CID 122598739
(2S,3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol
CID 122598741

Frequently Asked Questions

What is the IUPAC name of (6-butyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (6-butyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate (CID 134932117) is (6-butyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-butyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-butyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate is CCCCC1CCCC(Sc2ccccc2)=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (6-butyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate?
The InChIKey is GHXFZHXZAQXSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O3S2/c1-2-3-8-13-9-7-12-15(24-14-10-5-4-6-11-14)16(13)23-25(21,22)17(18,19)20/h4-6,10-11,13H,2-3,7-9,12H2,1H3.
What are the key properties of (6-butyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate?
(6-butyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate has a molecular weight of 394.48 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 134932117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).