2,2-dichloro-3-phenyl-4-phenylsulfoniumylidenebutanoate

C16H12Cl2O2S — CID 134874336

IUPAC2,2-dichloro-3-phenyl-4-phenylsulfoniumylidenebutanoate
SMILESO=C([O-])C(Cl)(Cl)C(/C=[S+]/c1ccccc1)c1ccccc1
InChIInChI=1S/C16H12Cl2O2S/c17-16(18,15(19)20)14(12-7-3-1-4-8-12)11-21-13-9-5-2-6-10-13/h1-11,14H
InChIKeyHJDRYILBQFNLCL-UHFFFAOYSA-N
MW339.24 g/mol
LogP2.64
Rot. Bonds5

About 2,2-dichloro-3-phenyl-4-phenylsulfoniumylidenebutanoate

2,2-dichloro-3-phenyl-4-phenylsulfoniumylidenebutanoate (PubChem CID 134874336) has the molecular formula C16H12Cl2O2S and a molecular weight of 339.24 g/mol. Its IUPAC name is 2,2-dichloro-3-phenyl-4-phenylsulfoniumylidenebutanoate.

Molecular Properties

Compound Name2,2-dichloro-3-phenyl-4-phenylsulfoniumylidenebutanoate
PubChem CID134874336
Molecular FormulaC16H12Cl2O2S
Molecular Weight339.24 g/mol
Exact Mass337.99
IUPAC Name2,2-dichloro-3-phenyl-4-phenylsulfoniumylidenebutanoate
SMILESO=C([O-])C(Cl)(Cl)C(/C=[S+]/c1ccccc1)c1ccccc1
InChIInChI=1S/C16H12Cl2O2S/c17-16(18,15(19)20)14(12-7-3-1-4-8-12)11-21-13-9-5-2-6-10-13/h1-11,14H
InChIKeyHJDRYILBQFNLCL-UHFFFAOYSA-N
XLogP2.64
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2,2-dichloro-3-phenyl-4-phenylsulfoniumylidenebutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5S)-3,3-dichloro-4-phenyl-5-phenylsulfanyloxolan-2-one
CID 134919353
2,2-Dichloro-12,12-diphenyldodecanoic acid
CID 57055973
Chloro 2-chloro-2,2-diphenylacetate;ethene
CID 174415265
Chloro 2,3-dichloro-4,4-diphenylbutanoate
CID 175560924
Sodium 2,2-dichloro-12-(4-methylsulfanylphenyl)dodecanoate
CID 23699347
(Z)-4-chloro-3,5-diphenylpent-4-enoate
CID 100991575
(3-Carboxy-3,3-dichloro-2-phenylpropylidene)-phenylsulfanium
CID 134874337

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-phenyl-4-phenylsulfoniumylidenebutanoate?
The IUPAC name of 2,2-dichloro-3-phenyl-4-phenylsulfoniumylidenebutanoate (CID 134874336) is 2,2-dichloro-3-phenyl-4-phenylsulfoniumylidenebutanoate.
What is the SMILES notation for 2,2-dichloro-3-phenyl-4-phenylsulfoniumylidenebutanoate?
The canonical SMILES for 2,2-dichloro-3-phenyl-4-phenylsulfoniumylidenebutanoate is O=C([O-])C(Cl)(Cl)C(/C=[S+]/c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-dichloro-3-phenyl-4-phenylsulfoniumylidenebutanoate?
The InChIKey is HJDRYILBQFNLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O2S/c17-16(18,15(19)20)14(12-7-3-1-4-8-12)11-21-13-9-5-2-6-10-13/h1-11,14H.
What are the key properties of 2,2-dichloro-3-phenyl-4-phenylsulfoniumylidenebutanoate?
2,2-dichloro-3-phenyl-4-phenylsulfoniumylidenebutanoate has a molecular weight of 339.24 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-phenyl-4-phenylsulfoniumylidenebutanoate is sourced from PubChem (CID 134874336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).