[(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate

C17H17F3O5S — CID 177389704

IUPAC[(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESC[C@@]1(CC2Oc3ccccc3C2=O)CCCC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H17F3O5S/c1-16(10-13-15(21)11-6-2-3-7-12(11)24-13)9-5-4-8-14(16)25-26(22,23)17(18,19)20/h2-3,6-8,13H,4-5,9-10H2,1H3/t13?,16-/m0/s1
InChIKeyGKKRZKNOFXUOHK-VYIIXAMBSA-N
MW390.38 g/mol
LogP3.96
Rot. Bonds4

About [(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate

[(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 177389704) has the molecular formula C17H17F3O5S and a molecular weight of 390.38 g/mol. Its IUPAC name is [(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID177389704
Molecular FormulaC17H17F3O5S
Molecular Weight390.38 g/mol
Exact Mass390.07
IUPAC Name[(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESC[C@@]1(CC2Oc3ccccc3C2=O)CCCC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H17F3O5S/c1-16(10-13-15(21)11-6-2-3-7-12(11)24-13)9-5-4-8-14(16)25-26(22,23)17(18,19)20/h2-3,6-8,13H,4-5,9-10H2,1H3/t13?,16-/m0/s1
InChIKeyGKKRZKNOFXUOHK-VYIIXAMBSA-N
XLogP3.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 53.96
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 [(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

carbanide;ditert-butyl(cyclopentyl)phosphane;2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;iron(2+);methane;(2,3,4,5-tetraphenylcyclopentyl)benzene
CID 162270693
2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;(2Z)-2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methylidene]-1-benzofuran-3-one
CID 158831137
[6,6-bis[(2-methoxyphenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 135076706
[5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate
CID 23642976
ethyl 1-[(2-bromophenyl)methyl]-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
CID 14900173
[6,6-bis[(3-fluorophenyl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 135076854
4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid
CID 54301153
methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
CID 101415145
(6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate
CID 10567393
8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate
CID 11833200
(9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate
CID 10880595
(2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 87222834

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate (CID 177389704) is [(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate is C[C@@]1(CC2Oc3ccccc3C2=O)CCCC=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is GKKRZKNOFXUOHK-VYIIXAMBSA-N. The full InChI is InChI=1S/C17H17F3O5S/c1-16(10-13-15(21)11-6-2-3-7-12(11)24-13)9-5-4-8-14(16)25-26(22,23)17(18,19)20/h2-3,6-8,13H,4-5,9-10H2,1H3/t13?,16-/m0/s1.
What are the key properties of [(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
[(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 390.38 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 177389704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).