4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid

C16H13ClO4S — CID 123106983

IUPAC4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClO4S/c17-14-7-5-12(6-8-14)15(18)10-22(21)9-11-1-3-13(4-2-11)16(19)20/h1-8H,9-10H2,(H,19,20)
InChIKeyRELMYVFURSJTDI-UHFFFAOYSA-N
MW336.80 g/mol
LogP3.17
Rot. Bonds6

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

4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid (PubChem CID 123106983) has the molecular formula C16H13ClO4S and a molecular weight of 336.80 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
PubChem CID123106983
Molecular FormulaC16H13ClO4S
Molecular Weight336.80 g/mol
Exact Mass336.02
IUPAC Name4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClO4S/c17-14-7-5-12(6-8-14)15(18)10-22(21)9-11-1-3-13(4-2-11)16(19)20/h1-8H,9-10H2,(H,19,20)
InChIKeyRELMYVFURSJTDI-UHFFFAOYSA-N
XLogP3.17
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 114790855
4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123107006
4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid
CID 123106904
2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone
CID 64639260
4-chloro(13C)benzoic acid
CID 66995527
4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106737
3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 102768397
1-(5-bromothiophen-2-yl)-2-[(4-chlorophenyl)methylsulfinyl]ethanone
CID 114792773
1-(benzylsulfinylmethyl)-4-chlorobenzene
CID 12907855
4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid
CID 82104497
4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123107005
4-chlorobenzoic acid;molecular hydrogen
CID 175545154

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The IUPAC name of 4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid (CID 123106983) is 4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid is O=C(O)c1ccc(CS(=O)CC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The InChIKey is RELMYVFURSJTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4S/c17-14-7-5-12(6-8-14)15(18)10-22(21)9-11-1-3-13(4-2-11)16(19)20/h1-8H,9-10H2,(H,19,20).
What are the key properties of 4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid?
4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid has a molecular weight of 336.80 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123106983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).