methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate

C15H12O3S — CID 59163554

IUPACmethyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
SMILESCOC(=O)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C15H12O3S/c1-18-15(17)14(16)11-7-9-13(10-8-11)19-12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyKJPVSPOVUGQWQL-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.19
Rot. Bonds4

About methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate

methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate (PubChem CID 59163554) has the molecular formula C15H12O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
PubChem CID59163554
Molecular FormulaC15H12O3S
Molecular Weight272.33 g/mol
Exact Mass272.05
IUPAC Namemethyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
SMILESCOC(=O)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C15H12O3S/c1-18-15(17)14(16)11-7-9-13(10-8-11)19-12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyKJPVSPOVUGQWQL-UHFFFAOYSA-N
XLogP3.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-2-(4-phenylsulfanylphenyl)acetic acid
CID 59163537
methyl 2-oxo-2-phenylacetate;nitroxyl
CID 172720309
methyl 2-methylprop-2-enoate;phenylsulfanylbenzene
CID 174614138
methyl 2-(4-benzylphenyl)-2-oxoacetate
CID 112616475
methylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium
CID 162483928
methyl 2-[4-[4-(2-methoxy-2-oxoacetyl)phenoxy]phenyl]-2-oxoacetate
CID 59775759
methoxymethane;phenylsulfanylbenzene
CID 175087336
[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
CID 90823114
ethyl 4-phenylsulfanylbenzoate
CID 15573904
methyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate
CID 59775753
methyl 2-naphthalen-2-yl-2-oxoacetate
CID 3726008
bis(diphenylmethanone);phenylsulfanylbenzene
CID 159073316

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate?
The IUPAC name of methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate (CID 59163554) is methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate.
What is the SMILES notation for methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate?
The canonical SMILES for methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate is COC(=O)C(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate?
The InChIKey is KJPVSPOVUGQWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c1-18-15(17)14(16)11-7-9-13(10-8-11)19-12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate?
methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate has a molecular weight of 272.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate is sourced from PubChem (CID 59163554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).