2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid

C12H13Cl3O4S — CID 125496858

IUPAC2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid
SMILESCCc1c(C(=O)O)ccc(C(Cl)(Cl)Cl)c1S(=O)(=O)CC
InChIInChI=1S/C12H13Cl3O4S/c1-3-7-8(11(16)17)5-6-9(12(13,14)15)10(7)20(18,19)4-2/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyLMXXRDGCOSSJRJ-UHFFFAOYSA-N
MW359.66 g/mol
LogP3.57
Rot. Bonds4

About 2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid

2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid (PubChem CID 125496858) has the molecular formula C12H13Cl3O4S and a molecular weight of 359.66 g/mol. Its IUPAC name is 2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid.

Molecular Properties

Compound Name2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid
PubChem CID125496858
Molecular FormulaC12H13Cl3O4S
Molecular Weight359.66 g/mol
Exact Mass357.96
IUPAC Name2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid
SMILESCCc1c(C(=O)O)ccc(C(Cl)(Cl)Cl)c1S(=O)(=O)CC
InChIInChI=1S/C12H13Cl3O4S/c1-3-7-8(11(16)17)5-6-9(12(13,14)15)10(7)20(18,19)4-2/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyLMXXRDGCOSSJRJ-UHFFFAOYSA-N
XLogP3.57
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.66
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125497241
2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid
CID 125496874
3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid
CID 125496790
2,4-diethyl-3-methylsulfonylbenzoic acid
CID 125468470
2-ethyl-4-methyl-3-methylsulfonylbenzoic acid
CID 125468180
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid
CID 125497008
4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid
CID 125496718
3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid
CID 125497287
3-ethylsulfonyl-2,4-dimethylbenzoic acid
CID 125468614
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid
CID 125497283
2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid
CID 159775036
2,3-diethyl-4-hydroxybenzoic acid
CID 66720477

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid?
The IUPAC name of 2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid (CID 125496858) is 2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid.
What is the SMILES notation for 2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid?
The canonical SMILES for 2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid is CCc1c(C(=O)O)ccc(C(Cl)(Cl)Cl)c1S(=O)(=O)CC.
What is the InChIKey of 2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid?
The InChIKey is LMXXRDGCOSSJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3O4S/c1-3-7-8(11(16)17)5-6-9(12(13,14)15)10(7)20(18,19)4-2/h5-6H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid?
2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid has a molecular weight of 359.66 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid is sourced from PubChem (CID 125496858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).