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

C20H19F3O3S2 — CID 101172552

IUPAC(6-benzyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=C(Sc2ccccc2)CCCC1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H19F3O3S2/c21-20(22,23)28(24,25)26-19-16(14-15-8-3-1-4-9-15)10-7-13-18(19)27-17-11-5-2-6-12-17/h1-6,8-9,11-12,16H,7,10,13-14H2
InChIKeyCRECNQFRWKPDBE-UHFFFAOYSA-N
MW428.50 g/mol
LogP5.90
Rot. Bonds6

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

(6-benzyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate (PubChem CID 101172552) has the molecular formula C20H19F3O3S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is (6-benzyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-benzyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate
PubChem CID101172552
Molecular FormulaC20H19F3O3S2
Molecular Weight428.50 g/mol
Exact Mass428.07
IUPAC Name(6-benzyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=C(Sc2ccccc2)CCCC1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H19F3O3S2/c21-20(22,23)28(24,25)26-19-16(14-15-8-3-1-4-9-15)10-7-13-18(19)27-17-11-5-2-6-12-17/h1-6,8-9,11-12,16H,7,10,13-14H2
InChIKeyCRECNQFRWKPDBE-UHFFFAOYSA-N
XLogP5.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 55.90
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'}

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Related Compounds

(3-benzyl-4-oxo-2,3-dihydrochromen-7-yl) trifluoromethanesulfonate
CID 19428307
[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 118023315
8-phenylsulfanyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 102040121
(2-methylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate
CID 101172554
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
(1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate
CID 10938247
1-benzyl-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 72942489
(6Z)-2-benzyl-6-benzylidenecyclohexan-1-one
CID 23187438
tert-butyl (2S)-2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129410140
[6-[2-(benzylcarbamoyloxy)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate
CID 18007391
trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid
CID 102419759
[(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 134863427

Frequently Asked Questions

What is the IUPAC name of (6-benzyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (6-benzyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate (CID 101172552) is (6-benzyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-benzyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-benzyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate is O=S(=O)(OC1=C(Sc2ccccc2)CCCC1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (6-benzyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate?
The InChIKey is CRECNQFRWKPDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O3S2/c21-20(22,23)28(24,25)26-19-16(14-15-8-3-1-4-9-15)10-7-13-18(19)27-17-11-5-2-6-12-17/h1-6,8-9,11-12,16H,7,10,13-14H2.
What are the key properties of (6-benzyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate?
(6-benzyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate has a molecular weight of 428.50 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 101172552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).