(triphenyl-λ4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C27H23F3O2S — CID 140761205

IUPAC(triphenyl-λ4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C1(C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C27H23F3O2S/c28-27(29,30)26(19-20-16-17-21(26)18-20)25(31)32-33(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-17,20-21H,18-19H2
InChIKeyNRAAINSMAMZABK-UHFFFAOYSA-N
MW468.54 g/mol
LogP7.57
Rot. Bonds5

About (triphenyl-λ4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

(triphenyl-λ4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 140761205) has the molecular formula C27H23F3O2S and a molecular weight of 468.54 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(triphenyl-λ4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID140761205
Molecular FormulaC27H23F3O2S
Molecular Weight468.54 g/mol
Exact Mass468.14
IUPAC Name(triphenyl-λ4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C1(C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C27H23F3O2S/c28-27(29,30)26(19-20-16-17-21(26)18-20)25(31)32-33(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-17,20-21H,18-19H2
InChIKeyNRAAINSMAMZABK-UHFFFAOYSA-N
XLogP7.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (triphenyl-λ4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

[Tris(4-tert-butylphenyl)-lambda4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
CID 87756279
Triphenylsulfonium 2-trifluoromethylbicyclo[2,2,1]hepta-5-ene-2-carboxylate
CID 131735527
[Tris(4-tert-butylphenyl)-lambda4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 140004123
[Tris(4-tert-butylphenyl)-lambda4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 140004189
[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl] 2,2,3,3-tetrafluoroundecanoate
CID 140095351
[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 140095354
[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptacosafluorotetradecanoate
CID 140095356
[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 140095365
[Tris(4-tert-butylphenyl)-lambda4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptacosafluorotetradecanoate
CID 140095366
[Tris(4-tert-butylphenyl)-lambda4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 140095368
[Tris(4-fluorophenyl)-lambda4-sulfanyl] adamantane-1-carboxylate
CID 140154398
[Bis(4-tert-butylphenyl)-phenyl-lambda4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 140289711

Frequently Asked Questions

What is the IUPAC name of (triphenyl-λ4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (triphenyl-λ4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 140761205) is (triphenyl-λ4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (triphenyl-λ4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (triphenyl-λ4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C1(C(F)(F)F)CC2C=CC1C2.
What is the InChIKey of (triphenyl-λ4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NRAAINSMAMZABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3O2S/c28-27(29,30)26(19-20-16-17-21(26)18-20)25(31)32-33(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-17,20-21H,18-19H2.
What are the key properties of (triphenyl-λ4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(triphenyl-λ4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 468.54 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-λ4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 140761205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).