[4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium

C26H26BrO2S+ — CID 156683837

IUPAC[4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium
SMILESCC(Br)C(=O)OC1(c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCC1
InChIInChI=1S/C26H26BrO2S/c1-20(27)25(28)29-26(18-8-9-19-26)21-14-16-24(17-15-21)30(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-17,20H,8-9,18-19H2,1H3/q+1
InChIKeyGMYXZTAAYZGITO-UHFFFAOYSA-N
MW482.46 g/mol
LogP6.88
Rot. Bonds6

About [4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium

[4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium (PubChem CID 156683837) has the molecular formula C26H26BrO2S+ and a molecular weight of 482.46 g/mol. Its IUPAC name is [4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium
PubChem CID156683837
Molecular FormulaC26H26BrO2S+
Molecular Weight482.46 g/mol
Exact Mass481.08
IUPAC Name[4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium
SMILESCC(Br)C(=O)OC1(c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCC1
InChIInChI=1S/C26H26BrO2S/c1-20(27)25(28)29-26(18-8-9-19-26)21-14-16-24(17-15-21)30(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-17,20H,8-9,18-19H2,1H3/q+1
InChIKeyGMYXZTAAYZGITO-UHFFFAOYSA-N
XLogP6.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium (CID 156683837) is [4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium is CC(Br)C(=O)OC1(c2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCC1.
What is the InChIKey of [4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium?
The InChIKey is GMYXZTAAYZGITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrO2S/c1-20(27)25(28)29-26(18-8-9-19-26)21-14-16-24(17-15-21)30(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-17,20H,8-9,18-19H2,1H3/q+1.
What are the key properties of [4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium?
[4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium has a molecular weight of 482.46 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 156683837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).