3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid

C17H16O5S — CID 123109865

IUPAC3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid
SMILESCOC(=O)C(c1ccccc1)S(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C17H16O5S/c1-22-17(20)15(13-7-3-2-4-8-13)23(21)11-12-6-5-9-14(10-12)16(18)19/h2-10,15H,11H2,1H3,(H,18,19)
InChIKeyRGXMTDIELLXJFX-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.55
Rot. Bonds6

About 3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid

3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid (PubChem CID 123109865) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid
PubChem CID123109865
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Name3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid
SMILESCOC(=O)C(c1ccccc1)S(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C17H16O5S/c1-22-17(20)15(13-7-3-2-4-8-13)23(21)11-12-6-5-9-14(10-12)16(18)19/h2-10,15H,11H2,1H3,(H,18,19)
InChIKeyRGXMTDIELLXJFX-UHFFFAOYSA-N
XLogP2.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-carboxypropylsulfinylmethyl)benzoic acid
CID 123109715
3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123109727
2-[(3-fluorophenyl)methylsulfinyl]-2-phenylacetic acid
CID 123122505
4-(2-methoxy-2-oxo-1-phenylethyl)sulfinylbutanoic acid
CID 123123333
3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid
CID 115279690
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
methyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate
CID 123123605
3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123109634
3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid
CID 123109722
3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid
CID 123109736
2-[(3-methylphenyl)methylsulfinyl]-1-phenylpropan-1-one
CID 64635692
3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid
CID 60710388

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid?
The IUPAC name of 3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid (CID 123109865) is 3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid?
The canonical SMILES for 3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid is COC(=O)C(c1ccccc1)S(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid?
The InChIKey is RGXMTDIELLXJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5S/c1-22-17(20)15(13-7-3-2-4-8-13)23(21)11-12-6-5-9-14(10-12)16(18)19/h2-10,15H,11H2,1H3,(H,18,19).
What are the key properties of 3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid?
3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid has a molecular weight of 332.38 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123109865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).