2-(2-oxalophenyl)sulfanyl-2-phenylacetic acid

C16H12O5S — CID 16639760

IUPAC2-(2-oxalophenyl)sulfanyl-2-phenylacetic acid
SMILESO=C(O)C(=O)c1ccccc1SC(C(=O)O)c1ccccc1
InChIInChI=1S/C16H12O5S/c17-13(15(18)19)11-8-4-5-9-12(11)22-14(16(20)21)10-6-2-1-3-7-10/h1-9,14H,(H,18,19)(H,20,21)
InChIKeyGBLGBNYYTQYKNI-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.87
Rot. Bonds6

About 2-(2-oxalophenyl)sulfanyl-2-phenylacetic acid

2-(2-oxalophenyl)sulfanyl-2-phenylacetic acid (PubChem CID 16639760) has the molecular formula C16H12O5S and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-(2-oxalophenyl)sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-(2-oxalophenyl)sulfanyl-2-phenylacetic acid
PubChem CID16639760
Molecular FormulaC16H12O5S
Molecular Weight316.33 g/mol
Exact Mass316.04
IUPAC Name2-(2-oxalophenyl)sulfanyl-2-phenylacetic acid
SMILESO=C(O)C(=O)c1ccccc1SC(C(=O)O)c1ccccc1
InChIInChI=1S/C16H12O5S/c17-13(15(18)19)11-8-4-5-9-12(11)22-14(16(20)21)10-6-2-1-3-7-10/h1-9,14H,(H,18,19)(H,20,21)
InChIKeyGBLGBNYYTQYKNI-UHFFFAOYSA-N
XLogP2.87
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dichlorophenyl)sulfanyl-2-phenylacetic acid
CID 22685265
2-(2-oxalophenyl)-2-oxoacetic acid
CID 22610354
(2S)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetic acid
CID 51887993
(2R)-2-(2,4-difluorophenyl)sulfanyl-2-phenylacetic acid
CID 51887995
(2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid
CID 27153276
4-[carboxy(phenyl)methyl]sulfanylbenzoic acid
CID 2876441
2-(2-amino-5-chlorophenyl)sulfanyl-2-phenylacetic acid
CID 79528016
2-phenyl-2-pyridin-2-ylsulfanylacetic acid
CID 18073234
2-oxalophenolate
CID 54690432
(2S)-2-phenyl-2-quinoxalin-2-ylsulfanylacetic acid
CID 736253
2-(2-carboxyphenyl)sulfanylpropanedioic acid
CID 2305183
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
CID 735994

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxalophenyl)sulfanyl-2-phenylacetic acid?
The IUPAC name of 2-(2-oxalophenyl)sulfanyl-2-phenylacetic acid (CID 16639760) is 2-(2-oxalophenyl)sulfanyl-2-phenylacetic acid.
What is the SMILES notation for 2-(2-oxalophenyl)sulfanyl-2-phenylacetic acid?
The canonical SMILES for 2-(2-oxalophenyl)sulfanyl-2-phenylacetic acid is O=C(O)C(=O)c1ccccc1SC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(2-oxalophenyl)sulfanyl-2-phenylacetic acid?
The InChIKey is GBLGBNYYTQYKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5S/c17-13(15(18)19)11-8-4-5-9-12(11)22-14(16(20)21)10-6-2-1-3-7-10/h1-9,14H,(H,18,19)(H,20,21).
What are the key properties of 2-(2-oxalophenyl)sulfanyl-2-phenylacetic acid?
2-(2-oxalophenyl)sulfanyl-2-phenylacetic acid has a molecular weight of 316.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxalophenyl)sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 16639760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).