[4-butoxy-3-(2,2,2-trifluoroethoxycarbonyl)phenyl]-(4-butylphenyl)-phenylsulfanium

C29H32F3O3S+ — CID 164746933

IUPAC[4-butoxy-3-(2,2,2-trifluoroethoxycarbonyl)phenyl]-(4-butylphenyl)-phenylsulfanium
SMILESCCCCOc1ccc([S+](c2ccccc2)c2ccc(CCCC)cc2)cc1C(=O)OCC(F)(F)F
InChIInChI=1S/C29H32F3O3S/c1-3-5-10-22-13-15-24(16-14-22)36(23-11-8-7-9-12-23)25-17-18-27(34-19-6-4-2)26(20-25)28(33)35-21-29(30,31)32/h7-9,11-18,20H,3-6,10,19,21H2,1-2H3/q+1
InChIKeyFCEVTQINCYJBBI-UHFFFAOYSA-N
MW517.63 g/mol
LogP8.02
Rot. Bonds12

About [4-butoxy-3-(2,2,2-trifluoroethoxycarbonyl)phenyl]-(4-butylphenyl)-phenylsulfanium

[4-butoxy-3-(2,2,2-trifluoroethoxycarbonyl)phenyl]-(4-butylphenyl)-phenylsulfanium (PubChem CID 164746933) has the molecular formula C29H32F3O3S+ and a molecular weight of 517.63 g/mol. Its IUPAC name is [4-butoxy-3-(2,2,2-trifluoroethoxycarbonyl)phenyl]-(4-butylphenyl)-phenylsulfanium.

Molecular Properties

Compound Name[4-butoxy-3-(2,2,2-trifluoroethoxycarbonyl)phenyl]-(4-butylphenyl)-phenylsulfanium
PubChem CID164746933
Molecular FormulaC29H32F3O3S+
Molecular Weight517.63 g/mol
Exact Mass517.20
IUPAC Name[4-butoxy-3-(2,2,2-trifluoroethoxycarbonyl)phenyl]-(4-butylphenyl)-phenylsulfanium
SMILESCCCCOc1ccc([S+](c2ccccc2)c2ccc(CCCC)cc2)cc1C(=O)OCC(F)(F)F
InChIInChI=1S/C29H32F3O3S/c1-3-5-10-22-13-15-24(16-14-22)36(23-11-8-7-9-12-23)25-17-18-27(34-19-6-4-2)26(20-25)28(33)35-21-29(30,31)32/h7-9,11-18,20H,3-6,10,19,21H2,1-2H3/q+1
InChIKeyFCEVTQINCYJBBI-UHFFFAOYSA-N
XLogP8.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-butoxy-3-(2,2,2-trifluoroethoxycarbonyl)phenyl]-(4-butylphenyl)-phenylsulfanium?
The IUPAC name of [4-butoxy-3-(2,2,2-trifluoroethoxycarbonyl)phenyl]-(4-butylphenyl)-phenylsulfanium (CID 164746933) is [4-butoxy-3-(2,2,2-trifluoroethoxycarbonyl)phenyl]-(4-butylphenyl)-phenylsulfanium.
What is the SMILES notation for [4-butoxy-3-(2,2,2-trifluoroethoxycarbonyl)phenyl]-(4-butylphenyl)-phenylsulfanium?
The canonical SMILES for [4-butoxy-3-(2,2,2-trifluoroethoxycarbonyl)phenyl]-(4-butylphenyl)-phenylsulfanium is CCCCOc1ccc([S+](c2ccccc2)c2ccc(CCCC)cc2)cc1C(=O)OCC(F)(F)F.
What is the InChIKey of [4-butoxy-3-(2,2,2-trifluoroethoxycarbonyl)phenyl]-(4-butylphenyl)-phenylsulfanium?
The InChIKey is FCEVTQINCYJBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3O3S/c1-3-5-10-22-13-15-24(16-14-22)36(23-11-8-7-9-12-23)25-17-18-27(34-19-6-4-2)26(20-25)28(33)35-21-29(30,31)32/h7-9,11-18,20H,3-6,10,19,21H2,1-2H3/q+1.
What are the key properties of [4-butoxy-3-(2,2,2-trifluoroethoxycarbonyl)phenyl]-(4-butylphenyl)-phenylsulfanium?
[4-butoxy-3-(2,2,2-trifluoroethoxycarbonyl)phenyl]-(4-butylphenyl)-phenylsulfanium has a molecular weight of 517.63 g/mol, XLogP of 8.02, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butoxy-3-(2,2,2-trifluoroethoxycarbonyl)phenyl]-(4-butylphenyl)-phenylsulfanium is sourced from PubChem (CID 164746933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).