(2-ethoxycarbonylphenyl)-diphenylsulfanium

C21H19O2S+ — CID 164746764

IUPAC(2-ethoxycarbonylphenyl)-diphenylsulfanium
SMILESCCOC(=O)c1ccccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19O2S/c1-2-23-21(22)19-15-9-10-16-20(19)24(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-16H,2H2,1H3/q+1
InChIKeyIXNCSGDDLQEYAH-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.96
Rot. Bonds5

About (2-ethoxycarbonylphenyl)-diphenylsulfanium

(2-ethoxycarbonylphenyl)-diphenylsulfanium (PubChem CID 164746764) has the molecular formula C21H19O2S+ and a molecular weight of 335.45 g/mol. Its IUPAC name is (2-ethoxycarbonylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name(2-ethoxycarbonylphenyl)-diphenylsulfanium
PubChem CID164746764
Molecular FormulaC21H19O2S+
Molecular Weight335.45 g/mol
Exact Mass335.11
IUPAC Name(2-ethoxycarbonylphenyl)-diphenylsulfanium
SMILESCCOC(=O)c1ccccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19O2S/c1-2-23-21(22)19-15-9-10-16-20(19)24(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-16H,2H2,1H3/q+1
InChIKeyIXNCSGDDLQEYAH-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.96
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

[2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium
CID 164747236
(2-ethoxycarbonylphenyl)-diethylsulfanium
CID 164747505
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethyl benzoate;phthalic acid
CID 159584831
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
(4-chlorophenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium
CID 164747513
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
CID 158970570
CID 158970570
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670

Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonylphenyl)-diphenylsulfanium?
The IUPAC name of (2-ethoxycarbonylphenyl)-diphenylsulfanium (CID 164746764) is (2-ethoxycarbonylphenyl)-diphenylsulfanium.
What is the SMILES notation for (2-ethoxycarbonylphenyl)-diphenylsulfanium?
The canonical SMILES for (2-ethoxycarbonylphenyl)-diphenylsulfanium is CCOC(=O)c1ccccc1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of (2-ethoxycarbonylphenyl)-diphenylsulfanium?
The InChIKey is IXNCSGDDLQEYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19O2S/c1-2-23-21(22)19-15-9-10-16-20(19)24(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-16H,2H2,1H3/q+1.
What are the key properties of (2-ethoxycarbonylphenyl)-diphenylsulfanium?
(2-ethoxycarbonylphenyl)-diphenylsulfanium has a molecular weight of 335.45 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonylphenyl)-diphenylsulfanium is sourced from PubChem (CID 164746764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).