1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium

C29H32O2S — CID 87568440

IUPAC1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium
SMILESCC1(C)C2CCC1(C)C(C(=O)[O-])C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C11H18O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)7-4-5-11(10,3)8(6-7)9(12)13/h1-15H;7-8H,4-6H2,1-3H3,(H,12,13)/q+1;/p-1
InChIKeyAYOVOOFUMROFAS-UHFFFAOYSA-M
MW444.64 g/mol
LogP5.98
Rot. Bonds4

About 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium

1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium (PubChem CID 87568440) has the molecular formula C29H32O2S and a molecular weight of 444.64 g/mol. Its IUPAC name is 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Name1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium
PubChem CID87568440
Molecular FormulaC29H32O2S
Molecular Weight444.64 g/mol
Exact Mass444.21
IUPAC Name1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium
SMILESCC1(C)C2CCC1(C)C(C(=O)[O-])C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C11H18O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)7-4-5-11(10,3)8(6-7)9(12)13/h1-15H;7-8H,4-6H2,1-3H3,(H,12,13)/q+1;/p-1
InChIKeyAYOVOOFUMROFAS-UHFFFAOYSA-M
XLogP5.98
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium?
The IUPAC name of 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium (CID 87568440) is 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium.
What is the SMILES notation for 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium?
The canonical SMILES for 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium is CC1(C)C2CCC1(C)C(C(=O)[O-])C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium?
The InChIKey is AYOVOOFUMROFAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C11H18O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)7-4-5-11(10,3)8(6-7)9(12)13/h1-15H;7-8H,4-6H2,1-3H3,(H,12,13)/q+1;/p-1.
What are the key properties of 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium?
1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium has a molecular weight of 444.64 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium is sourced from PubChem (CID 87568440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).