3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid

C10H5ClF3NO2S — CID 134626558

IUPAC3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid
SMILESN#Cc1ccc(CCl)c(SC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H5ClF3NO2S/c11-3-5-1-2-6(4-15)7(9(16)17)8(5)18-10(12,13)14/h1-2H,3H2,(H,16,17)
InChIKeyKZIFGQQXVCDSIY-UHFFFAOYSA-N
MW295.67 g/mol
LogP3.61
Rot. Bonds3

About 3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid

3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid (PubChem CID 134626558) has the molecular formula C10H5ClF3NO2S and a molecular weight of 295.67 g/mol. Its IUPAC name is 3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid
PubChem CID134626558
Molecular FormulaC10H5ClF3NO2S
Molecular Weight295.67 g/mol
Exact Mass294.97
IUPAC Name3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid
SMILESN#Cc1ccc(CCl)c(SC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H5ClF3NO2S/c11-3-5-1-2-6(4-15)7(9(16)17)8(5)18-10(12,13)14/h1-2H,3H2,(H,16,17)
InChIKeyKZIFGQQXVCDSIY-UHFFFAOYSA-N
XLogP3.61
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.67
LogP ≤ 53.61
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

3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid
CID 130981743
methyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134635282
2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 134620000
3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid
CID 134651829
2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 134629963
methyl 6-(bromomethyl)-3-cyano-2-(trifluoromethylsulfanyl)benzoate
CID 134646051
ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134652074
ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134633419
2-(chloromethyl)-6-cyano-4-fluorobenzoic acid
CID 131051901
2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid
CID 134619908
3-(chloromethyl)-2-cyano-6-sulfanylbenzoic acid
CID 130775278
3-chloro-6-(chloromethyl)-2-cyanobenzoic acid
CID 130848171

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid?
The IUPAC name of 3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid (CID 134626558) is 3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid.
What is the SMILES notation for 3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid?
The canonical SMILES for 3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid is N#Cc1ccc(CCl)c(SC(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid?
The InChIKey is KZIFGQQXVCDSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO2S/c11-3-5-1-2-6(4-15)7(9(16)17)8(5)18-10(12,13)14/h1-2H,3H2,(H,16,17).
What are the key properties of 3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid?
3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid has a molecular weight of 295.67 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid is sourced from PubChem (CID 134626558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).