4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;triphenylsulfanium

C32H29F3O2S — CID 157115644

IUPAC4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;triphenylsulfanium
SMILESO=C([O-])C1(C(F)(F)F)CC2CC1C1C3C=CC(C3)C21.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H15F3O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,17)13(12(18)19)5-8-4-9(13)11-7-2-1-6(3-7)10(8)11/h1-15H;1-2,6-11H,3-5H2,(H,18,19)/q+1;/p-1
InChIKeyAHJGZASEGXQCTL-UHFFFAOYSA-M
MW534.64 g/mol
LogP6.55
Rot. Bonds4

About 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;triphenylsulfanium

4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;triphenylsulfanium (PubChem CID 157115644) has the molecular formula C32H29F3O2S and a molecular weight of 534.64 g/mol. Its IUPAC name is 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Name4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;triphenylsulfanium
PubChem CID157115644
Molecular FormulaC32H29F3O2S
Molecular Weight534.64 g/mol
Exact Mass534.18
IUPAC Name4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;triphenylsulfanium
SMILESO=C([O-])C1(C(F)(F)F)CC2CC1C1C3C=CC(C3)C21.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H15F3O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,17)13(12(18)19)5-8-4-9(13)11-7-2-1-6(3-7)10(8)11/h1-15H;1-2,6-11H,3-5H2,(H,18,19)/q+1;/p-1
InChIKeyAHJGZASEGXQCTL-UHFFFAOYSA-M
XLogP6.55
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;triphenylsulfanium with MolForge

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Related Compounds

Triphenylsulfonium 2-trifluoromethylbicyclo[2,2,1]hepta-5-ene-2-carboxylate
CID 131735527
(Triphenyl-lambda4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 140761205
2-(Trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium
CID 158892039
3-O-(2,2-difluoropropyl) 2-O-methyl 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;triphenylsulfanium
CID 161243880
1,1-Difluoro-2-(5-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyl)oxyethanesulfonate;triphenylsulfanium
CID 161887095
1,7,7-Trimethylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium
CID 87568440
(Triphenyl-lambda4-sulfanyl) 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 145820027
Bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium
CID 161173932

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;triphenylsulfanium?
The IUPAC name of 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;triphenylsulfanium (CID 157115644) is 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;triphenylsulfanium.
What is the SMILES notation for 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;triphenylsulfanium?
The canonical SMILES for 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;triphenylsulfanium is O=C([O-])C1(C(F)(F)F)CC2CC1C1C3C=CC(C3)C21.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;triphenylsulfanium?
The InChIKey is AHJGZASEGXQCTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C14H15F3O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,17)13(12(18)19)5-8-4-9(13)11-7-2-1-6(3-7)10(8)11/h1-15H;1-2,6-11H,3-5H2,(H,18,19)/q+1;/p-1.
What are the key properties of 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;triphenylsulfanium?
4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;triphenylsulfanium has a molecular weight of 534.64 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;triphenylsulfanium is sourced from PubChem (CID 157115644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).