[4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium

C30H32IO5S+ — CID 156684073

IUPAC[4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
SMILESCC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OCC(=O)OC3(C)CCCCC3)cc2)cc1
InChIInChI=1S/C30H32IO5S/c1-22(31)29(33)35-24-13-17-27(18-14-24)37(25-9-5-3-6-10-25)26-15-11-23(12-16-26)34-21-28(32)36-30(2)19-7-4-8-20-30/h3,5-6,9-18,22H,4,7-8,19-21H2,1-2H3/q+1
InChIKeyLKYDAYLCKSPUPO-UHFFFAOYSA-N
MW631.55 g/mol
LogP7.16
Rot. Bonds9

About [4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium

[4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium (PubChem CID 156684073) has the molecular formula C30H32IO5S+ and a molecular weight of 631.55 g/mol. Its IUPAC name is [4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium.

Molecular Properties

Compound Name[4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
PubChem CID156684073
Molecular FormulaC30H32IO5S+
Molecular Weight631.55 g/mol
Exact Mass631.10
IUPAC Name[4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
SMILESCC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OCC(=O)OC3(C)CCCCC3)cc2)cc1
InChIInChI=1S/C30H32IO5S/c1-22(31)29(33)35-24-13-17-27(18-14-24)37(25-9-5-3-6-10-25)26-15-11-23(12-16-26)34-21-28(32)36-30(2)19-7-4-8-20-30/h3,5-6,9-18,22H,4,7-8,19-21H2,1-2H3/q+1
InChIKeyLKYDAYLCKSPUPO-UHFFFAOYSA-N
XLogP7.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.55
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684240
(1-methylcyclopentyl) 2-[4-[chloro(diphenyl)-λ4-sulfanyl]phenoxy]acetate
CID 177003329
[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59602482
(3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684258
[4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium
CID 156684285
[4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051335
(4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium
CID 156683838
[4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium
CID 156683914
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
[4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium
CID 169017405

Frequently Asked Questions

What is the IUPAC name of [4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium?
The IUPAC name of [4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium (CID 156684073) is [4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium.
What is the SMILES notation for [4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium?
The canonical SMILES for [4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium is CC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OCC(=O)OC3(C)CCCCC3)cc2)cc1.
What is the InChIKey of [4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium?
The InChIKey is LKYDAYLCKSPUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32IO5S/c1-22(31)29(33)35-24-13-17-27(18-14-24)37(25-9-5-3-6-10-25)26-15-11-23(12-16-26)34-21-28(32)36-30(2)19-7-4-8-20-30/h3,5-6,9-18,22H,4,7-8,19-21H2,1-2H3/q+1.
What are the key properties of [4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium?
[4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium has a molecular weight of 631.55 g/mol, XLogP of 7.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium is sourced from PubChem (CID 156684073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).