[3-[2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium

C29H29O2S+ — CID 169017660

IUPAC[3-[2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
SMILESCC(C)(OC(=O)c1cccc([S+](c2ccccc2)c2ccccc2)c1)C1CC2C=CC1C2
InChIInChI=1S/C29H29O2S/c1-29(2,27-19-21-16-17-22(27)18-21)31-28(30)23-10-9-15-26(20-23)32(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-17,20-22,27H,18-19H2,1-2H3/q+1
InChIKeyBTZSMNMNTKRLKD-UHFFFAOYSA-N
MW441.62 g/mol
LogP6.93
Rot. Bonds6

About [3-[2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium

[3-[2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium (PubChem CID 169017660) has the molecular formula C29H29O2S+ and a molecular weight of 441.62 g/mol. Its IUPAC name is [3-[2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3-[2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
PubChem CID169017660
Molecular FormulaC29H29O2S+
Molecular Weight441.62 g/mol
Exact Mass441.19
IUPAC Name[3-[2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
SMILESCC(C)(OC(=O)c1cccc([S+](c2ccccc2)c2ccccc2)c1)C1CC2C=CC1C2
InChIInChI=1S/C29H29O2S/c1-29(2,27-19-21-16-17-22(27)18-21)31-28(30)23-10-9-15-26(20-23)32(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-17,20-22,27H,18-19H2,1-2H3/q+1
InChIKeyBTZSMNMNTKRLKD-UHFFFAOYSA-N
XLogP6.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 56.93
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169017873
[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium
CID 169051330
[3-[2-(3,5-difluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017403
[3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017864
[3-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium
CID 171721590
[4-[2-(4-methylcyclopent-2-en-1-yl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017688
(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 171721849
bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 171721845
diphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium
CID 171589936
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164746718
[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium
CID 171721708
[(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10862538

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium?
The IUPAC name of [3-[2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium (CID 169017660) is [3-[2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium.
What is the SMILES notation for [3-[2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium?
The canonical SMILES for [3-[2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium is CC(C)(OC(=O)c1cccc([S+](c2ccccc2)c2ccccc2)c1)C1CC2C=CC1C2.
What is the InChIKey of [3-[2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium?
The InChIKey is BTZSMNMNTKRLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29O2S/c1-29(2,27-19-21-16-17-22(27)18-21)31-28(30)23-10-9-15-26(20-23)32(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-17,20-22,27H,18-19H2,1-2H3/q+1.
What are the key properties of [3-[2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium?
[3-[2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium has a molecular weight of 441.62 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 169017660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).