[4-[3-(1-ethylcyclopentyl)oxycarbonylcyclohexyl]sulfonylphenyl]-methyl-phenylsulfanium

C27H35O4S2+ — CID 166007927

IUPAC[4-[3-(1-ethylcyclopentyl)oxycarbonylcyclohexyl]sulfonylphenyl]-methyl-phenylsulfanium
SMILESCCC1(OC(=O)C2CCCC(S(=O)(=O)c3ccc([S+](C)c4ccccc4)cc3)C2)CCCC1
InChIInChI=1S/C27H35O4S2/c1-3-27(18-7-8-19-27)31-26(28)21-10-9-13-25(20-21)33(29,30)24-16-14-23(15-17-24)32(2)22-11-5-4-6-12-22/h4-6,11-12,14-17,21,25H,3,7-10,13,18-20H2,1-2H3/q+1
InChIKeyDALVCXMFNVSCDS-UHFFFAOYSA-N
MW487.71 g/mol
LogP5.95
Rot. Bonds7

About [4-[3-(1-ethylcyclopentyl)oxycarbonylcyclohexyl]sulfonylphenyl]-methyl-phenylsulfanium

[4-[3-(1-ethylcyclopentyl)oxycarbonylcyclohexyl]sulfonylphenyl]-methyl-phenylsulfanium (PubChem CID 166007927) has the molecular formula C27H35O4S2+ and a molecular weight of 487.71 g/mol. Its IUPAC name is [4-[3-(1-ethylcyclopentyl)oxycarbonylcyclohexyl]sulfonylphenyl]-methyl-phenylsulfanium.

Molecular Properties

Compound Name[4-[3-(1-ethylcyclopentyl)oxycarbonylcyclohexyl]sulfonylphenyl]-methyl-phenylsulfanium
PubChem CID166007927
Molecular FormulaC27H35O4S2+
Molecular Weight487.71 g/mol
Exact Mass487.20
IUPAC Name[4-[3-(1-ethylcyclopentyl)oxycarbonylcyclohexyl]sulfonylphenyl]-methyl-phenylsulfanium
SMILESCCC1(OC(=O)C2CCCC(S(=O)(=O)c3ccc([S+](C)c4ccccc4)cc3)C2)CCCC1
InChIInChI=1S/C27H35O4S2/c1-3-27(18-7-8-19-27)31-26(28)21-10-9-13-25(20-21)33(29,30)24-16-14-23(15-17-24)32(2)22-11-5-4-6-12-22/h4-6,11-12,14-17,21,25H,3,7-10,13,18-20H2,1-2H3/q+1
InChIKeyDALVCXMFNVSCDS-UHFFFAOYSA-N
XLogP5.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.71
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [4-[3-(1-ethylcyclopentyl)oxycarbonylcyclohexyl]sulfonylphenyl]-methyl-phenylsulfanium?
The IUPAC name of [4-[3-(1-ethylcyclopentyl)oxycarbonylcyclohexyl]sulfonylphenyl]-methyl-phenylsulfanium (CID 166007927) is [4-[3-(1-ethylcyclopentyl)oxycarbonylcyclohexyl]sulfonylphenyl]-methyl-phenylsulfanium.
What is the SMILES notation for [4-[3-(1-ethylcyclopentyl)oxycarbonylcyclohexyl]sulfonylphenyl]-methyl-phenylsulfanium?
The canonical SMILES for [4-[3-(1-ethylcyclopentyl)oxycarbonylcyclohexyl]sulfonylphenyl]-methyl-phenylsulfanium is CCC1(OC(=O)C2CCCC(S(=O)(=O)c3ccc([S+](C)c4ccccc4)cc3)C2)CCCC1.
What is the InChIKey of [4-[3-(1-ethylcyclopentyl)oxycarbonylcyclohexyl]sulfonylphenyl]-methyl-phenylsulfanium?
The InChIKey is DALVCXMFNVSCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35O4S2/c1-3-27(18-7-8-19-27)31-26(28)21-10-9-13-25(20-21)33(29,30)24-16-14-23(15-17-24)32(2)22-11-5-4-6-12-22/h4-6,11-12,14-17,21,25H,3,7-10,13,18-20H2,1-2H3/q+1.
What are the key properties of [4-[3-(1-ethylcyclopentyl)oxycarbonylcyclohexyl]sulfonylphenyl]-methyl-phenylsulfanium?
[4-[3-(1-ethylcyclopentyl)oxycarbonylcyclohexyl]sulfonylphenyl]-methyl-phenylsulfanium has a molecular weight of 487.71 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1-ethylcyclopentyl)oxycarbonylcyclohexyl]sulfonylphenyl]-methyl-phenylsulfanium is sourced from PubChem (CID 166007927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).