3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid

C16H16O3S — CID 60710388

IUPAC3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid
SMILESCc1ccc(S(=O)Cc2cccc(C(=O)O)c2)cc1C
InChIInChI=1S/C16H16O3S/c1-11-6-7-15(8-12(11)2)20(19)10-13-4-3-5-14(9-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyJEIUTJQTBGGHEQ-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.31
Rot. Bonds4

About 3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid

3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid (PubChem CID 60710388) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid
PubChem CID60710388
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid
SMILESCc1ccc(S(=O)Cc2cccc(C(=O)O)c2)cc1C
InChIInChI=1S/C16H16O3S/c1-11-6-7-15(8-12(11)2)20(19)10-13-4-3-5-14(9-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyJEIUTJQTBGGHEQ-UHFFFAOYSA-N
XLogP3.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid
CID 115279690
2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid
CID 115463227
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109615
3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123109634
3-[(2,4,5-trimethylanilino)methyl]benzoic acid
CID 115221774
3-(2-carboxyethylsulfinylmethyl)benzoic acid
CID 123109769
3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123098878
3-(1-carboxypropylsulfinylmethyl)benzoic acid
CID 123109715
3-ethylbenzoic acid;propane
CID 177324794
3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid
CID 123109865
3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid
CID 116927130
1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone
CID 64637394

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid?
The IUPAC name of 3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid (CID 60710388) is 3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid?
The canonical SMILES for 3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid is Cc1ccc(S(=O)Cc2cccc(C(=O)O)c2)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid?
The InChIKey is JEIUTJQTBGGHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-11-6-7-15(8-12(11)2)20(19)10-13-4-3-5-14(9-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid?
3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid has a molecular weight of 288.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid is sourced from PubChem (CID 60710388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).