diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium

C34H37O3S+ — CID 59503235

IUPACdiphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium
SMILESCC(OCCOC1CCC(c2ccccc2)CC1)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H37O3S/c1-27(35-25-26-36-30-19-17-29(18-20-30)28-11-5-2-6-12-28)37-31-21-23-34(24-22-31)38(32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-16,21-24,27,29-30H,17-20,25-26H2,1H3/q+1
InChIKeyOPQAYPDCANMKES-UHFFFAOYSA-N
MW525.73 g/mol
LogP8.27
Rot. Bonds11

About diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium

diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium (PubChem CID 59503235) has the molecular formula C34H37O3S+ and a molecular weight of 525.73 g/mol. Its IUPAC name is diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium
PubChem CID59503235
Molecular FormulaC34H37O3S+
Molecular Weight525.73 g/mol
Exact Mass525.25
IUPAC Namediphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium
SMILESCC(OCCOC1CCC(c2ccccc2)CC1)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H37O3S/c1-27(35-25-26-36-30-19-17-29(18-20-30)28-11-5-2-6-12-28)37-31-21-23-34(24-22-31)38(32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-16,21-24,27,29-30H,17-20,25-26H2,1H3/q+1
InChIKeyOPQAYPDCANMKES-UHFFFAOYSA-N
XLogP8.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.73
LogP ≤ 58.27
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium
CID 18945784
tris[4-(1-phenoxyethoxy)phenyl]sulfanium
CID 139829592
bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);bis(triphenylsulfanium)
CID 160574723
4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium
CID 159842000
2-(4-phenylcyclohexyl)oxyethyl formate
CID 175529771
3-(4-phenylcyclohexyl)oxypropyl-di(propan-2-yloxy)silane
CID 123187601
[4-(4-ethoxycyclohexyl)cyclohexyl]benzene
CID 148800849
diphenyl-[4-(2-propan-2-yloxyethoxy)phenyl]sulfanium
CID 59584286
(4-phenylcyclohexyl)oxymethylbenzene
CID 11043723
2-(4-phenylcyclohexyl)oxyethyl prop-2-enoate
CID 171717408
1-[1-(2-cyclohexylethoxy)ethoxy]-4-phenyliodanuidylbenzene
CID 59503192
1-[1,4-bis[4-(1-ethoxyethoxy)phenyl]cyclohexyl]-4-(1-ethoxyethoxy)benzene
CID 90276548

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium?
The IUPAC name of diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium (CID 59503235) is diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium?
The canonical SMILES for diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium is CC(OCCOC1CCC(c2ccccc2)CC1)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium?
The InChIKey is OPQAYPDCANMKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37O3S/c1-27(35-25-26-36-30-19-17-29(18-20-30)28-11-5-2-6-12-28)37-31-21-23-34(24-22-31)38(32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-16,21-24,27,29-30H,17-20,25-26H2,1H3/q+1.
What are the key properties of diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium?
diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium has a molecular weight of 525.73 g/mol, XLogP of 8.27, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium is sourced from PubChem (CID 59503235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).