3-(2-carboxyethylsulfinylmethyl)benzoic acid

C11H12O5S — CID 123109769

IUPAC3-(2-carboxyethylsulfinylmethyl)benzoic acid
SMILESO=C(O)CCS(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C11H12O5S/c12-10(13)4-5-17(16)7-8-2-1-3-9(6-8)11(14)15/h1-3,6H,4-5,7H2,(H,12,13)(H,14,15)
InChIKeyFPBHGJBCQZGGGS-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.11
Rot. Bonds6

About 3-(2-carboxyethylsulfinylmethyl)benzoic acid

3-(2-carboxyethylsulfinylmethyl)benzoic acid (PubChem CID 123109769) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfinylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(2-carboxyethylsulfinylmethyl)benzoic acid
PubChem CID123109769
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Name3-(2-carboxyethylsulfinylmethyl)benzoic acid
SMILESO=C(O)CCS(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C11H12O5S/c12-10(13)4-5-17(16)7-8-2-1-3-9(6-8)11(14)15/h1-3,6H,4-5,7H2,(H,12,13)(H,14,15)
InChIKeyFPBHGJBCQZGGGS-UHFFFAOYSA-N
XLogP1.11
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid
CID 123109781
3-[[2-oxo-2-(2-phenoxyethoxy)ethyl]sulfinylmethyl]benzoic acid
CID 123109736
3-[[2-oxo-2-(2-propoxyethoxy)ethyl]sulfinylmethyl]benzoic acid
CID 123109739
3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid
CID 115279690
3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid
CID 123109722
3-[2-(carboxymethylamino)ethyl]benzoic acid
CID 177277751
3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123098878
3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109841
3-(1-carboxypropylsulfinylmethyl)benzoic acid
CID 123109715
3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid
CID 60710388
3-ethylbenzoic acid;propane
CID 177324794
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylsulfinylmethyl)benzoic acid?
The IUPAC name of 3-(2-carboxyethylsulfinylmethyl)benzoic acid (CID 123109769) is 3-(2-carboxyethylsulfinylmethyl)benzoic acid.
What is the SMILES notation for 3-(2-carboxyethylsulfinylmethyl)benzoic acid?
The canonical SMILES for 3-(2-carboxyethylsulfinylmethyl)benzoic acid is O=C(O)CCS(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-carboxyethylsulfinylmethyl)benzoic acid?
The InChIKey is FPBHGJBCQZGGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S/c12-10(13)4-5-17(16)7-8-2-1-3-9(6-8)11(14)15/h1-3,6H,4-5,7H2,(H,12,13)(H,14,15).
What are the key properties of 3-(2-carboxyethylsulfinylmethyl)benzoic acid?
3-(2-carboxyethylsulfinylmethyl)benzoic acid has a molecular weight of 256.28 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfinylmethyl)benzoic acid is sourced from PubChem (CID 123109769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).