2-(2,2-diphenylacetyl)sulfanylbenzoic acid

C21H16O3S — CID 102581824

IUPAC2-(2,2-diphenylacetyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16O3S/c22-20(23)17-13-7-8-14-18(17)25-21(24)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,22,23)
InChIKeyNAHHMBYNCKKBED-UHFFFAOYSA-N
MW348.42 g/mol
LogP4.84
Rot. Bonds5

About 2-(2,2-diphenylacetyl)sulfanylbenzoic acid

2-(2,2-diphenylacetyl)sulfanylbenzoic acid (PubChem CID 102581824) has the molecular formula C21H16O3S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-(2,2-diphenylacetyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(2,2-diphenylacetyl)sulfanylbenzoic acid
PubChem CID102581824
Molecular FormulaC21H16O3S
Molecular Weight348.42 g/mol
Exact Mass348.08
IUPAC Name2-(2,2-diphenylacetyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16O3S/c22-20(23)17-13-7-8-14-18(17)25-21(24)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,22,23)
InChIKeyNAHHMBYNCKKBED-UHFFFAOYSA-N
XLogP4.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropanecarbonylsulfanyl)benzoic acid
CID 86603549
2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid
CID 23514240
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-(2-carboxyphenyl)sulfanylpropanedioic acid
CID 2305183
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
2-(2,2,2-trifluoroethylsulfanyl)benzoic acid
CID 16788843
2-(trichloromethylsulfanyl)benzoic acid
CID 141187779
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392
S-(2-acetylphenyl) ethanethioate
CID 118319809
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane
CID 175488218

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diphenylacetyl)sulfanylbenzoic acid?
The IUPAC name of 2-(2,2-diphenylacetyl)sulfanylbenzoic acid (CID 102581824) is 2-(2,2-diphenylacetyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(2,2-diphenylacetyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(2,2-diphenylacetyl)sulfanylbenzoic acid is O=C(O)c1ccccc1SC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2,2-diphenylacetyl)sulfanylbenzoic acid?
The InChIKey is NAHHMBYNCKKBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3S/c22-20(23)17-13-7-8-14-18(17)25-21(24)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,22,23).
What are the key properties of 2-(2,2-diphenylacetyl)sulfanylbenzoic acid?
2-(2,2-diphenylacetyl)sulfanylbenzoic acid has a molecular weight of 348.42 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diphenylacetyl)sulfanylbenzoic acid is sourced from PubChem (CID 102581824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).