[4-(1-cyclopent-3-en-1-ylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium

C29H29O2S+ — CID 169017681

IUPAC[4-(1-cyclopent-3-en-1-ylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium
SMILESO=C(OC1(C2CC=CC2)CCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H29O2S/c30-28(31-29(21-9-10-22-29)24-11-7-8-12-24)23-17-19-27(20-18-23)32(25-13-3-1-4-14-25)26-15-5-2-6-16-26/h1-8,13-20,24H,9-12,21-22H2/q+1
InChIKeyGHCGRSFONNHWRX-UHFFFAOYSA-N
MW441.62 g/mol
LogP7.22
Rot. Bonds6

About [4-(1-cyclopent-3-en-1-ylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium

[4-(1-cyclopent-3-en-1-ylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium (PubChem CID 169017681) has the molecular formula C29H29O2S+ and a molecular weight of 441.62 g/mol. Its IUPAC name is [4-(1-cyclopent-3-en-1-ylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(1-cyclopent-3-en-1-ylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium
PubChem CID169017681
Molecular FormulaC29H29O2S+
Molecular Weight441.62 g/mol
Exact Mass441.19
IUPAC Name[4-(1-cyclopent-3-en-1-ylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium
SMILESO=C(OC1(C2CC=CC2)CCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H29O2S/c30-28(31-29(21-9-10-22-29)24-11-7-8-12-24)23-17-19-27(20-18-23)32(25-13-3-1-4-14-25)26-15-5-2-6-16-26/h1-8,13-20,24H,9-12,21-22H2/q+1
InChIKeyGHCGRSFONNHWRX-UHFFFAOYSA-N
XLogP7.22
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 ≤ 57.22
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

(1-cyclohexylcyclohexyl) benzoate
CID 54286012
diphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium
CID 169051444
[4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium
CID 171721614
(1-methylcyclopropyl) benzoate
CID 14416714
(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
CID 164747030
(1-carbonochloridoylcyclopentyl) benzoate
CID 125471954
diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685
(1-methylcyclohex-3-en-1-yl) benzoate
CID 134859069
[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium
CID 87103015
(1,2-dimethylcyclohexyl) benzoate
CID 67593313
1-benzoyloxycyclopropane-1-carboxylic acid
CID 170565634

Frequently Asked Questions

What is the IUPAC name of [4-(1-cyclopent-3-en-1-ylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium?
The IUPAC name of [4-(1-cyclopent-3-en-1-ylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium (CID 169017681) is [4-(1-cyclopent-3-en-1-ylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(1-cyclopent-3-en-1-ylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-(1-cyclopent-3-en-1-ylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium is O=C(OC1(C2CC=CC2)CCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(1-cyclopent-3-en-1-ylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium?
The InChIKey is GHCGRSFONNHWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29O2S/c30-28(31-29(21-9-10-22-29)24-11-7-8-12-24)23-17-19-27(20-18-23)32(25-13-3-1-4-14-25)26-15-5-2-6-16-26/h1-8,13-20,24H,9-12,21-22H2/q+1.
What are the key properties of [4-(1-cyclopent-3-en-1-ylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium?
[4-(1-cyclopent-3-en-1-ylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium has a molecular weight of 441.62 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-cyclopent-3-en-1-ylcyclopentyl)oxycarbonylphenyl]-diphenylsulfanium is sourced from PubChem (CID 169017681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).