3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid

C11H11Cl3O2S — CID 125497287

IUPAC3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid
SMILESCCSc1c(C(Cl)(Cl)Cl)ccc(C(=O)O)c1C
InChIInChI=1S/C11H11Cl3O2S/c1-3-17-9-6(2)7(10(15)16)4-5-8(9)11(12,13)14/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyZKWCVFGLRKUDRX-UHFFFAOYSA-N
MW313.63 g/mol
LogP4.63
Rot. Bonds3

About 3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid

3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid (PubChem CID 125497287) has the molecular formula C11H11Cl3O2S and a molecular weight of 313.63 g/mol. Its IUPAC name is 3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid.

Molecular Properties

Compound Name3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid
PubChem CID125497287
Molecular FormulaC11H11Cl3O2S
Molecular Weight313.63 g/mol
Exact Mass311.95
IUPAC Name3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid
SMILESCCSc1c(C(Cl)(Cl)Cl)ccc(C(=O)O)c1C
InChIInChI=1S/C11H11Cl3O2S/c1-3-17-9-6(2)7(10(15)16)4-5-8(9)11(12,13)14/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyZKWCVFGLRKUDRX-UHFFFAOYSA-N
XLogP4.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.63
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid?
The IUPAC name of 3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid (CID 125497287) is 3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid.
What is the SMILES notation for 3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid?
The canonical SMILES for 3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid is CCSc1c(C(Cl)(Cl)Cl)ccc(C(=O)O)c1C.
What is the InChIKey of 3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid?
The InChIKey is ZKWCVFGLRKUDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3O2S/c1-3-17-9-6(2)7(10(15)16)4-5-8(9)11(12,13)14/h4-5H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid?
3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid has a molecular weight of 313.63 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid is sourced from PubChem (CID 125497287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).