3-ethylsulfonyl-2,4-dimethylbenzoic acid

C11H14O4S — CID 125468614

IUPAC3-ethylsulfonyl-2,4-dimethylbenzoic acid
SMILESCCS(=O)(=O)c1c(C)ccc(C(=O)O)c1C
InChIInChI=1S/C11H14O4S/c1-4-16(14,15)10-7(2)5-6-9(8(10)3)11(12)13/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeySSNUJLZKNSXWJK-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.80
Rot. Bonds3

About 3-ethylsulfonyl-2,4-dimethylbenzoic acid

3-ethylsulfonyl-2,4-dimethylbenzoic acid (PubChem CID 125468614) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-ethylsulfonyl-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name3-ethylsulfonyl-2,4-dimethylbenzoic acid
PubChem CID125468614
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3-ethylsulfonyl-2,4-dimethylbenzoic acid
SMILESCCS(=O)(=O)c1c(C)ccc(C(=O)O)c1C
InChIInChI=1S/C11H14O4S/c1-4-16(14,15)10-7(2)5-6-9(8(10)3)11(12)13/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeySSNUJLZKNSXWJK-UHFFFAOYSA-N
XLogP1.80
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-4-methyl-3-methylsulfonylbenzoic acid
CID 125468180
3-ethyl-2,4-dimethylbenzoic acid
CID 70082464
2,3-dimethylterephthalic acid
CID 158313107
4-cyano-2-methyl-3-methylsulfonylbenzoic acid
CID 68974813
2-chloro-4-ethylsulfonyl-3-methylbenzoic acid
CID 86213592
2-bromo-3,4-dimethylbenzoic acid
CID 20520739
2-ethyl-3,4-dimethylbenzoic acid
CID 58433951
disodium;4-carboxy-2,3-dimethylbenzenesulfonate;2,3,4-trimethylbenzenesulfonate
CID 171775493
3-[(2R)-butan-2-yl]sulfonyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125497269
3-[(3-carboxyphenyl)sulfonylsulfamoyl]-2,4-dimethylbenzoic acid
CID 87985793
4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane
CID 172801649
2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid
CID 125496858

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2,4-dimethylbenzoic acid?
The IUPAC name of 3-ethylsulfonyl-2,4-dimethylbenzoic acid (CID 125468614) is 3-ethylsulfonyl-2,4-dimethylbenzoic acid.
What is the SMILES notation for 3-ethylsulfonyl-2,4-dimethylbenzoic acid?
The canonical SMILES for 3-ethylsulfonyl-2,4-dimethylbenzoic acid is CCS(=O)(=O)c1c(C)ccc(C(=O)O)c1C.
What is the InChIKey of 3-ethylsulfonyl-2,4-dimethylbenzoic acid?
The InChIKey is SSNUJLZKNSXWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-4-16(14,15)10-7(2)5-6-9(8(10)3)11(12)13/h5-6H,4H2,1-3H3,(H,12,13).
What are the key properties of 3-ethylsulfonyl-2,4-dimethylbenzoic acid?
3-ethylsulfonyl-2,4-dimethylbenzoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2,4-dimethylbenzoic acid is sourced from PubChem (CID 125468614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).