(4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium

C28H29I2O2S+ — CID 156683838

IUPAC(4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1)C(CI)CI
InChIInChI=1S/C28H29I2O2S/c29-19-23(20-30)28(31)32-24-13-17-27(18-14-24)33(25-9-5-2-6-10-25)26-15-11-22(12-16-26)21-7-3-1-4-8-21/h2,5-6,9-18,21,23H,1,3-4,7-8,19-20H2/q+1
InChIKeyVJNWBNVNLPUOCV-UHFFFAOYSA-N
MW683.41 g/mol
LogP8.22
Rot. Bonds8

About (4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium

(4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium (PubChem CID 156683838) has the molecular formula C28H29I2O2S+ and a molecular weight of 683.41 g/mol. Its IUPAC name is (4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium.

Molecular Properties

Compound Name(4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium
PubChem CID156683838
Molecular FormulaC28H29I2O2S+
Molecular Weight683.41 g/mol
Exact Mass683.00
IUPAC Name(4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1)C(CI)CI
InChIInChI=1S/C28H29I2O2S/c29-19-23(20-30)28(31)32-24-13-17-27(18-14-24)33(25-9-5-2-6-10-25)26-15-11-22(12-16-26)21-7-3-1-4-8-21/h2,5-6,9-18,21,23H,1,3-4,7-8,19-20H2/q+1
InChIKeyVJNWBNVNLPUOCV-UHFFFAOYSA-N
XLogP8.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.41
LogP ≤ 58.22
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
[4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 156684073
(2-carboxyphenyl)-bis(4-cyclohexylphenyl)sulfanium
CID 140938572
(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684240
(4-cyclohexylphenyl) 4-(2-phenylethyl)benzoate
CID 20724307
(4-cyclohexylphenyl)-bis(4-hydroxyphenyl)sulfanium
CID 58820907
(4-cyclopentylphenyl) ethyl carbonate
CID 152547473
phenyl N-(4-cyclohexylphenyl)carbamate
CID 176960399
butanoate;tris(4-cyclohexylphenyl)sulfanium
CID 159058551
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 159162690
(3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684258
1-cyclohexyl-4-(2-phenoxyethoxy)benzene
CID 14047825

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium?
The IUPAC name of (4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium (CID 156683838) is (4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium.
What is the SMILES notation for (4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium?
The canonical SMILES for (4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium is O=C(Oc1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1)C(CI)CI.
What is the InChIKey of (4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium?
The InChIKey is VJNWBNVNLPUOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29I2O2S/c29-19-23(20-30)28(31)32-24-13-17-27(18-14-24)33(25-9-5-2-6-10-25)26-15-11-22(12-16-26)21-7-3-1-4-8-21/h2,5-6,9-18,21,23H,1,3-4,7-8,19-20H2/q+1.
What are the key properties of (4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium?
(4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium has a molecular weight of 683.41 g/mol, XLogP of 8.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium is sourced from PubChem (CID 156683838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).