[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium

C34H30I3O5S+ — CID 147290584

IUPAC[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
SMILESCC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccc(OC(=O)c4c(I)ccc(I)c4I)cc3)cc2)CCCCC1
InChIInChI=1S/C34H30I3O5S/c1-34(20-6-3-7-21-34)42-30(38)22-40-23-10-14-26(15-11-23)43(25-8-4-2-5-9-25)27-16-12-24(13-17-27)41-33(39)31-28(35)18-19-29(36)32(31)37/h2,4-5,8-19H,3,6-7,20-22H2,1H3/q+1
InChIKeyCUCMNYHQFAVQMP-UHFFFAOYSA-N
MW931.39 g/mol
LogP9.46
Rot. Bonds9

About [4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium

[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium (PubChem CID 147290584) has the molecular formula C34H30I3O5S+ and a molecular weight of 931.39 g/mol. Its IUPAC name is [4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium.

Molecular Properties

Compound Name[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
PubChem CID147290584
Molecular FormulaC34H30I3O5S+
Molecular Weight931.39 g/mol
Exact Mass930.89
IUPAC Name[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
SMILESCC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccc(OC(=O)c4c(I)ccc(I)c4I)cc3)cc2)CCCCC1
InChIInChI=1S/C34H30I3O5S/c1-34(20-6-3-7-21-34)42-30(38)22-40-23-10-14-26(15-11-23)43(25-8-4-2-5-9-25)27-16-12-24(13-17-27)41-33(39)31-28(35)18-19-29(36)32(31)37/h2,4-5,8-19H,3,6-7,20-22H2,1H3/q+1
InChIKeyCUCMNYHQFAVQMP-UHFFFAOYSA-N
XLogP9.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.39
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-({4-[(4-Methylbenzoyl)oxy]phenyl}sulfanyl)phenyl 4-methylbenzoate
CID 1715680
Propan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate
CID 137364516
[Tris(4-cyclohexyloxyphenyl)-lambda4-sulfanyl] 4-fluorobenzoate
CID 140004171
[Tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] 4-fluorobenzoate
CID 140004174
[4-(3,5-Difluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821699
[4-(4-Fluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821720
[4-(2,4-Difluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821734
Bis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 148863559
[4-(3-Fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium
CID 152844633
[4-(3-Fluoro-2-iodobenzoyl)oxyphenyl]-diphenylsulfanium
CID 153464159
(4-Fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464204
[4-[(2-Methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate
CID 158176919

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
The IUPAC name of [4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium (CID 147290584) is [4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium.
What is the SMILES notation for [4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
The canonical SMILES for [4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium is CC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccc(OC(=O)c4c(I)ccc(I)c4I)cc3)cc2)CCCCC1.
What is the InChIKey of [4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
The InChIKey is CUCMNYHQFAVQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30I3O5S/c1-34(20-6-3-7-21-34)42-30(38)22-40-23-10-14-26(15-11-23)43(25-8-4-2-5-9-25)27-16-12-24(13-17-27)41-33(39)31-28(35)18-19-29(36)32(31)37/h2,4-5,8-19H,3,6-7,20-22H2,1H3/q+1.
What are the key properties of [4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium has a molecular weight of 931.39 g/mol, XLogP of 9.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium is sourced from PubChem (CID 147290584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).