3-(1-carboxypropylsulfinylmethyl)benzoic acid

C12H14O5S — CID 123109715

IUPAC3-(1-carboxypropylsulfinylmethyl)benzoic acid
SMILESCCC(C(=O)O)S(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H14O5S/c1-2-10(12(15)16)18(17)7-8-4-3-5-9(6-8)11(13)14/h3-6,10H,2,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyWJLDTNLENWXVGW-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.50
Rot. Bonds6

About 3-(1-carboxypropylsulfinylmethyl)benzoic acid

3-(1-carboxypropylsulfinylmethyl)benzoic acid (PubChem CID 123109715) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-(1-carboxypropylsulfinylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(1-carboxypropylsulfinylmethyl)benzoic acid
PubChem CID123109715
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name3-(1-carboxypropylsulfinylmethyl)benzoic acid
SMILESCCC(C(=O)O)S(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H14O5S/c1-2-10(12(15)16)18(17)7-8-4-3-5-9(6-8)11(13)14/h3-6,10H,2,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyWJLDTNLENWXVGW-UHFFFAOYSA-N
XLogP1.50
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 62766231
2-benzylsulfinyl-1-phenylbutan-1-one
CID 64640654
3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid
CID 123109865
2-[(3-methylphenyl)methylsulfinyl]-1-phenylpropan-1-one
CID 64635692
2-[(3-methylphenyl)methylsulfinyl]hexanoic acid
CID 113373680
3-[[1-(2-methylpropoxy)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123109727
3-ethylbenzoic acid;propane
CID 177324794
2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid
CID 105355615
3-(2-carboxyethylsulfinylmethyl)benzoic acid
CID 123109769
2-(thiophen-2-ylmethylsulfinyl)butanoic acid
CID 105355661
3-(3-hydroxypentyl)benzoic acid
CID 174536442
2-[(6-methyl-2-pyridinyl)methylsulfinyl]butanoic acid
CID 105355701

Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxypropylsulfinylmethyl)benzoic acid?
The IUPAC name of 3-(1-carboxypropylsulfinylmethyl)benzoic acid (CID 123109715) is 3-(1-carboxypropylsulfinylmethyl)benzoic acid.
What is the SMILES notation for 3-(1-carboxypropylsulfinylmethyl)benzoic acid?
The canonical SMILES for 3-(1-carboxypropylsulfinylmethyl)benzoic acid is CCC(C(=O)O)S(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(1-carboxypropylsulfinylmethyl)benzoic acid?
The InChIKey is WJLDTNLENWXVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-2-10(12(15)16)18(17)7-8-4-3-5-9(6-8)11(13)14/h3-6,10H,2,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(1-carboxypropylsulfinylmethyl)benzoic acid?
3-(1-carboxypropylsulfinylmethyl)benzoic acid has a molecular weight of 270.31 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxypropylsulfinylmethyl)benzoic acid is sourced from PubChem (CID 123109715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).