3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid

C18H17NO5S — CID 123109841

IUPAC3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCC(=O)Nc1ccc(C(=O)CS(=O)Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H17NO5S/c1-12(20)19-16-7-5-14(6-8-16)17(21)11-25(24)10-13-3-2-4-15(9-13)18(22)23/h2-9H,10-11H2,1H3,(H,19,20)(H,22,23)
InChIKeyVBVVXWPTAZBYMI-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.47
Rot. Bonds7

About 3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid

3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid (PubChem CID 123109841) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is 3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
PubChem CID123109841
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCC(=O)Nc1ccc(C(=O)CS(=O)Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H17NO5S/c1-12(20)19-16-7-5-14(6-8-16)17(21)11-25(24)10-13-3-2-4-15(9-13)18(22)23/h2-9H,10-11H2,1H3,(H,19,20)(H,22,23)
InChIKeyVBVVXWPTAZBYMI-UHFFFAOYSA-N
XLogP2.47
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123107006
3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123098878
4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid
CID 123109907
3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109622
3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid
CID 123109722
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109615
3-(2-carboxyethylsulfinylmethyl)benzoic acid
CID 123109769
N-(4-acetylphenyl)-3-(methylsulfinylmethyl)benzamide
CID 134032815
3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109700
3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid
CID 123109739
N-[3-(benzenesulfinylmethyl)phenyl]acetamide
CID 166180703
3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 8708318

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The IUPAC name of 3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid (CID 123109841) is 3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid is CC(=O)Nc1ccc(C(=O)CS(=O)Cc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The InChIKey is VBVVXWPTAZBYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-12(20)19-16-7-5-14(6-8-16)17(21)11-25(24)10-13-3-2-4-15(9-13)18(22)23/h2-9H,10-11H2,1H3,(H,19,20)(H,22,23).
What are the key properties of 3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid?
3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid has a molecular weight of 359.40 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123109841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).