2,4-diethyl-3-methylsulfonylbenzoic acid

C12H16O4S — CID 125468470

IUPAC2,4-diethyl-3-methylsulfonylbenzoic acid
SMILESCCc1ccc(C(=O)O)c(CC)c1S(C)(=O)=O
InChIInChI=1S/C12H16O4S/c1-4-8-6-7-10(12(13)14)9(5-2)11(8)17(3,15)16/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyVVFNBHHPLWRHNU-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.91
Rot. Bonds4

About 2,4-diethyl-3-methylsulfonylbenzoic acid

2,4-diethyl-3-methylsulfonylbenzoic acid (PubChem CID 125468470) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2,4-diethyl-3-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2,4-diethyl-3-methylsulfonylbenzoic acid
PubChem CID125468470
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2,4-diethyl-3-methylsulfonylbenzoic acid
SMILESCCc1ccc(C(=O)O)c(CC)c1S(C)(=O)=O
InChIInChI=1S/C12H16O4S/c1-4-8-6-7-10(12(13)14)9(5-2)11(8)17(3,15)16/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyVVFNBHHPLWRHNU-UHFFFAOYSA-N
XLogP1.91
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-4-methyl-3-methylsulfonylbenzoic acid
CID 125468180
2,4-diethyl-3-ethylsulfanylbenzoic acid
CID 125468277
2-ethyl-3,4-dimethylbenzoic acid
CID 58433951
2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid
CID 125496858
2,3-diethyl-4-hydroxybenzoic acid
CID 66720477
4-bromo-2-ethyl-3-methylbenzoic acid
CID 23134201
3-ethyl-2,4-dimethylbenzoic acid
CID 70082464
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
3-borono-2-ethylbenzoic acid
CID 69482595
2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
CID 150018271
4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
CID 174381547
2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125497241

Frequently Asked Questions

What is the IUPAC name of 2,4-diethyl-3-methylsulfonylbenzoic acid?
The IUPAC name of 2,4-diethyl-3-methylsulfonylbenzoic acid (CID 125468470) is 2,4-diethyl-3-methylsulfonylbenzoic acid.
What is the SMILES notation for 2,4-diethyl-3-methylsulfonylbenzoic acid?
The canonical SMILES for 2,4-diethyl-3-methylsulfonylbenzoic acid is CCc1ccc(C(=O)O)c(CC)c1S(C)(=O)=O.
What is the InChIKey of 2,4-diethyl-3-methylsulfonylbenzoic acid?
The InChIKey is VVFNBHHPLWRHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-4-8-6-7-10(12(13)14)9(5-2)11(8)17(3,15)16/h6-7H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 2,4-diethyl-3-methylsulfonylbenzoic acid?
2,4-diethyl-3-methylsulfonylbenzoic acid has a molecular weight of 256.32 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethyl-3-methylsulfonylbenzoic acid is sourced from PubChem (CID 125468470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).