2-(4-chloro-3-methylphenyl)sulfonylacetic acid

C9H9ClO4S — CID 12678153

IUPAC2-(4-chloro-3-methylphenyl)sulfonylacetic acid
SMILESCc1cc(S(=O)(=O)CC(=O)O)ccc1Cl
InChIInChI=1S/C9H9ClO4S/c1-6-4-7(2-3-8(6)10)15(13,14)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyWWELLGCVDDFHHO-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.51
Rot. Bonds3

About 2-(4-chloro-3-methylphenyl)sulfonylacetic acid

2-(4-chloro-3-methylphenyl)sulfonylacetic acid (PubChem CID 12678153) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenyl)sulfonylacetic acid
PubChem CID12678153
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name2-(4-chloro-3-methylphenyl)sulfonylacetic acid
SMILESCc1cc(S(=O)(=O)CC(=O)O)ccc1Cl
InChIInChI=1S/C9H9ClO4S/c1-6-4-7(2-3-8(6)10)15(13,14)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyWWELLGCVDDFHHO-UHFFFAOYSA-N
XLogP1.51
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene
CID 117036669
2-(4-chloro-3-methylphenyl)sulfonylacetonitrile
CID 28753060
3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid
CID 54072627
3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine
CID 117036247
4-chloro-N,3-dimethylbenzenesulfonamide
CID 50876568
4-chloro-N-(2-hydroxyethyl)-3-methylbenzenesulfonamide
CID 25049689
3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895710
3-[5-chloro-2-(4-ethylsulfonyl-2-methylphenyl)-4-methylphenyl]propanoic acid
CID 71057158
4-chloro-3-methylbenzenesulfonohydrazide
CID 82079936
2-(4-amino-3-methoxyphenyl)sulfonylacetic acid
CID 15217444
4-chloro-N-(2-hydroxyethyl)-N,3-dimethylbenzenesulfonamide
CID 39363651
2-[4-[N-methyl-3-(2,4,6-trimethylphenyl)anilino]phenyl]sulfonylacetic acid
CID 129308031

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenyl)sulfonylacetic acid?
The IUPAC name of 2-(4-chloro-3-methylphenyl)sulfonylacetic acid (CID 12678153) is 2-(4-chloro-3-methylphenyl)sulfonylacetic acid.
What is the SMILES notation for 2-(4-chloro-3-methylphenyl)sulfonylacetic acid?
The canonical SMILES for 2-(4-chloro-3-methylphenyl)sulfonylacetic acid is Cc1cc(S(=O)(=O)CC(=O)O)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenyl)sulfonylacetic acid?
The InChIKey is WWELLGCVDDFHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-6-4-7(2-3-8(6)10)15(13,14)5-9(11)12/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of 2-(4-chloro-3-methylphenyl)sulfonylacetic acid?
2-(4-chloro-3-methylphenyl)sulfonylacetic acid has a molecular weight of 248.69 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenyl)sulfonylacetic acid is sourced from PubChem (CID 12678153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).