2-oxo-2-(4-phenylsulfanylphenyl)acetic acid

C14H10O3S — CID 59163537

IUPAC2-oxo-2-(4-phenylsulfanylphenyl)acetic acid
SMILESO=C(O)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C14H10O3S/c15-13(14(16)17)10-6-8-12(9-7-10)18-11-4-2-1-3-5-11/h1-9H,(H,16,17)
InChIKeyNKEJQCXMVFDKBA-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.11
Rot. Bonds4

About 2-oxo-2-(4-phenylsulfanylphenyl)acetic acid

2-oxo-2-(4-phenylsulfanylphenyl)acetic acid (PubChem CID 59163537) has the molecular formula C14H10O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-oxo-2-(4-phenylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(4-phenylsulfanylphenyl)acetic acid
PubChem CID59163537
Molecular FormulaC14H10O3S
Molecular Weight258.30 g/mol
Exact Mass258.04
IUPAC Name2-oxo-2-(4-phenylsulfanylphenyl)acetic acid
SMILESO=C(O)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C14H10O3S/c15-13(14(16)17)10-6-8-12(9-7-10)18-11-4-2-1-3-5-11/h1-9H,(H,16,17)
InChIKeyNKEJQCXMVFDKBA-UHFFFAOYSA-N
XLogP3.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium
CID 162483928
methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
CID 59163554
2-oxo-2-phenylacetic acid;yttrium
CID 20801354
bis(diphenylmethanone);phenylsulfanylbenzene
CID 159073316
phenylsulfanylbenzene;urea
CID 161199097
[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
CID 90823114
2-phenacylimino-1-(4-phenylsulfanylphenyl)propan-1-one
CID 145488125
[3-chloro-4-(4-phenylsulfanylphenyl)sulfanylphenyl]-phenylmethanone
CID 142305551
[4-(benzenesulfinyl)phenyl]-(4-phenylsulfanylphenyl)methanone
CID 169083095
ethyl 4-phenylsulfanylbenzoate
CID 15573904
(Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one
CID 6477018
S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate
CID 569413

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(4-phenylsulfanylphenyl)acetic acid?
The IUPAC name of 2-oxo-2-(4-phenylsulfanylphenyl)acetic acid (CID 59163537) is 2-oxo-2-(4-phenylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-oxo-2-(4-phenylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-oxo-2-(4-phenylsulfanylphenyl)acetic acid is O=C(O)C(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 2-oxo-2-(4-phenylsulfanylphenyl)acetic acid?
The InChIKey is NKEJQCXMVFDKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3S/c15-13(14(16)17)10-6-8-12(9-7-10)18-11-4-2-1-3-5-11/h1-9H,(H,16,17).
What are the key properties of 2-oxo-2-(4-phenylsulfanylphenyl)acetic acid?
2-oxo-2-(4-phenylsulfanylphenyl)acetic acid has a molecular weight of 258.30 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(4-phenylsulfanylphenyl)acetic acid is sourced from PubChem (CID 59163537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).