diphenyl-(4-propoxycarbonylphenyl)sulfanium

C22H21O2S+ — CID 164747685

IUPACdiphenyl-(4-propoxycarbonylphenyl)sulfanium
SMILESCCCOC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21O2S/c1-2-17-24-22(23)18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3/q+1
InChIKeyFYPOIPWQNCDCLL-UHFFFAOYSA-N
MW349.48 g/mol
LogP5.35
Rot. Bonds6

About diphenyl-(4-propoxycarbonylphenyl)sulfanium

diphenyl-(4-propoxycarbonylphenyl)sulfanium (PubChem CID 164747685) has the molecular formula C22H21O2S+ and a molecular weight of 349.48 g/mol. Its IUPAC name is diphenyl-(4-propoxycarbonylphenyl)sulfanium.

Molecular Properties

Compound Namediphenyl-(4-propoxycarbonylphenyl)sulfanium
PubChem CID164747685
Molecular FormulaC22H21O2S+
Molecular Weight349.48 g/mol
Exact Mass349.13
IUPAC Namediphenyl-(4-propoxycarbonylphenyl)sulfanium
SMILESCCCOC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21O2S/c1-2-17-24-22(23)18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3/q+1
InChIKeyFYPOIPWQNCDCLL-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propyl acetate;propyl benzoate
CID 123140515
benzene-1,2-diol;propyl 4-hydroxybenzoate
CID 70157897
4-phenylphenol;propyl 4-hydroxybenzoate
CID 174901062
propyl 4-diphenylphosphorylbenzoate
CID 162415119
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-hydroxybenzoate
CID 66683808
propyl 4-hydroxybenzoate;propyl 2-phenylacetate
CID 174922489
methanol;prop-2-enoic acid;propyl benzoate
CID 141098726
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
(111C)butyl benzoate
CID 11994383
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
potassium 4-propoxycarbonylphenolate
CID 23662516

Frequently Asked Questions

What is the IUPAC name of diphenyl-(4-propoxycarbonylphenyl)sulfanium?
The IUPAC name of diphenyl-(4-propoxycarbonylphenyl)sulfanium (CID 164747685) is diphenyl-(4-propoxycarbonylphenyl)sulfanium.
What is the SMILES notation for diphenyl-(4-propoxycarbonylphenyl)sulfanium?
The canonical SMILES for diphenyl-(4-propoxycarbonylphenyl)sulfanium is CCCOC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of diphenyl-(4-propoxycarbonylphenyl)sulfanium?
The InChIKey is FYPOIPWQNCDCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21O2S/c1-2-17-24-22(23)18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3/q+1.
What are the key properties of diphenyl-(4-propoxycarbonylphenyl)sulfanium?
diphenyl-(4-propoxycarbonylphenyl)sulfanium has a molecular weight of 349.48 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(4-propoxycarbonylphenyl)sulfanium is sourced from PubChem (CID 164747685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).