bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium

C26H26O2S — CID 161173932

IUPACbicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium
SMILESO=C([O-])C1CC2CCC1C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H12O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-8(10)7-4-5-1-2-6(7)3-5/h1-15H;5-7H,1-4H2,(H,9,10)/q+1;/p-1
InChIKeyURNXXXADGYJEEG-UHFFFAOYSA-M
MW402.56 g/mol
LogP4.95
Rot. Bonds4

About bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium

bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium (PubChem CID 161173932) has the molecular formula C26H26O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Namebicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium
PubChem CID161173932
Molecular FormulaC26H26O2S
Molecular Weight402.56 g/mol
Exact Mass402.17
IUPAC Namebicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium
SMILESO=C([O-])C1CC2CCC1C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H12O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-8(10)7-4-5-1-2-6(7)3-5/h1-15H;5-7H,1-4H2,(H,9,10)/q+1;/p-1
InChIKeyURNXXXADGYJEEG-UHFFFAOYSA-M
XLogP4.95
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.95
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 bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium?
The IUPAC name of bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium (CID 161173932) is bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium.
What is the SMILES notation for bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium?
The canonical SMILES for bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium is O=C([O-])C1CC2CCC1C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium?
The InChIKey is URNXXXADGYJEEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C8H12O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-8(10)7-4-5-1-2-6(7)3-5/h1-15H;5-7H,1-4H2,(H,9,10)/q+1;/p-1.
What are the key properties of bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium?
bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium has a molecular weight of 402.56 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium is sourced from PubChem (CID 161173932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).