[3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

C41H39FNO8S+ — CID 169017848

IUPAC[3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCc1c(OCC(=O)OC(C)(C)c2ccc(F)cc2)cc([S+](c2ccccc2)c2ccccc2)cc1OCC(=O)OC(C)(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C41H39FNO8S/c1-28-36(48-26-38(44)50-40(2,3)29-16-20-31(42)21-17-29)24-35(52(33-12-8-6-9-13-33)34-14-10-7-11-15-34)25-37(28)49-27-39(45)51-41(4,5)30-18-22-32(23-19-30)43(46)47/h6-25H,26-27H2,1-5H3/q+1
InChIKeyZXTBUNONLFMAHY-UHFFFAOYSA-N
MW724.83 g/mol
LogP8.85
Rot. Bonds14

About [3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

[3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 169017848) has the molecular formula C41H39FNO8S+ and a molecular weight of 724.83 g/mol. Its IUPAC name is [3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID169017848
Molecular FormulaC41H39FNO8S+
Molecular Weight724.83 g/mol
Exact Mass724.24
IUPAC Name[3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCc1c(OCC(=O)OC(C)(C)c2ccc(F)cc2)cc([S+](c2ccccc2)c2ccccc2)cc1OCC(=O)OC(C)(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C41H39FNO8S/c1-28-36(48-26-38(44)50-40(2,3)29-16-20-31(42)21-17-29)24-35(52(33-12-8-6-9-13-33)34-14-10-7-11-15-34)25-37(28)49-27-39(45)51-41(4,5)30-18-22-32(23-19-30)43(46)47/h6-25H,26-27H2,1-5H3/q+1
InChIKeyZXTBUNONLFMAHY-UHFFFAOYSA-N
XLogP8.85
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.83
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)propan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 169017081
(4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium
CID 169017324
[3,5-dimethyl-4-[2-(2-naphthalen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017505
[3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017332
[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate
CID 22057372
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
[4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017551
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842173
1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol
CID 62373994
[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 58481029
(4-fluorophenyl)-diphenylsulfanium;propanoate
CID 159057475

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 169017848) is [3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is Cc1c(OCC(=O)OC(C)(C)c2ccc(F)cc2)cc([S+](c2ccccc2)c2ccccc2)cc1OCC(=O)OC(C)(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is ZXTBUNONLFMAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39FNO8S/c1-28-36(48-26-38(44)50-40(2,3)29-16-20-31(42)21-17-29)24-35(52(33-12-8-6-9-13-33)34-14-10-7-11-15-34)25-37(28)49-27-39(45)51-41(4,5)30-18-22-32(23-19-30)43(46)47/h6-25H,26-27H2,1-5H3/q+1.
What are the key properties of [3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
[3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 724.83 g/mol, XLogP of 8.85, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 169017848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).