2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid

C11H7ClF3NO2S — CID 134629963

IUPAC2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid
SMILESN#Cc1cc(SC(F)(F)F)c(CC(=O)O)cc1CCl
InChIInChI=1S/C11H7ClF3NO2S/c12-4-7-1-6(3-10(17)18)9(2-8(7)5-16)19-11(13,14)15/h1-2H,3-4H2,(H,17,18)
InChIKeyGCIDOEZZFAMFAV-UHFFFAOYSA-N
MW309.70 g/mol
LogP3.54
Rot. Bonds4

About 2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid

2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid (PubChem CID 134629963) has the molecular formula C11H7ClF3NO2S and a molecular weight of 309.70 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid
PubChem CID134629963
Molecular FormulaC11H7ClF3NO2S
Molecular Weight309.70 g/mol
Exact Mass308.98
IUPAC Name2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid
SMILESN#Cc1cc(SC(F)(F)F)c(CC(=O)O)cc1CCl
InChIInChI=1S/C11H7ClF3NO2S/c12-4-7-1-6(3-10(17)18)9(2-8(7)5-16)19-11(13,14)15/h1-2H,3-4H2,(H,17,18)
InChIKeyGCIDOEZZFAMFAV-UHFFFAOYSA-N
XLogP3.54
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.70
LogP ≤ 53.54
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-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 134620000
3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid
CID 134626558
4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid
CID 118851295
2-[3-bromo-4-cyano-5-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 134625427
4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid
CID 118817268
ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653026
2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile
CID 171024632
2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid
CID 134619935
2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid
CID 131378683
ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
CID 134644635
4-(chloromethyl)-5-cyano-2-methoxybenzoic acid
CID 131530337
2-[2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetic acid
CID 119020913

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid?
The IUPAC name of 2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid (CID 134629963) is 2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid.
What is the SMILES notation for 2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid?
The canonical SMILES for 2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid is N#Cc1cc(SC(F)(F)F)c(CC(=O)O)cc1CCl.
What is the InChIKey of 2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid?
The InChIKey is GCIDOEZZFAMFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO2S/c12-4-7-1-6(3-10(17)18)9(2-8(7)5-16)19-11(13,14)15/h1-2H,3-4H2,(H,17,18).
What are the key properties of 2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid?
2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid has a molecular weight of 309.70 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid is sourced from PubChem (CID 134629963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).