2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid

C11H7ClF3NO2S — CID 134620000

IUPAC2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid
SMILESN#Cc1ccc(SC(F)(F)F)c(CCl)c1CC(=O)O
InChIInChI=1S/C11H7ClF3NO2S/c12-4-8-7(3-10(17)18)6(5-16)1-2-9(8)19-11(13,14)15/h1-2H,3-4H2,(H,17,18)
InChIKeyOFEIFAXRLZIQGX-UHFFFAOYSA-N
MW309.70 g/mol
LogP3.54
Rot. Bonds4

About 2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid

2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid (PubChem CID 134620000) has the molecular formula C11H7ClF3NO2S and a molecular weight of 309.70 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid
PubChem CID134620000
Molecular FormulaC11H7ClF3NO2S
Molecular Weight309.70 g/mol
Exact Mass308.98
IUPAC Name2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid
SMILESN#Cc1ccc(SC(F)(F)F)c(CCl)c1CC(=O)O
InChIInChI=1S/C11H7ClF3NO2S/c12-4-8-7(3-10(17)18)6(5-16)1-2-9(8)19-11(13,14)15/h1-2H,3-4H2,(H,17,18)
InChIKeyOFEIFAXRLZIQGX-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-fluorophenyl]acetic acid
CID 131291088
2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 134629963
2-[6-chloro-2-(chloromethyl)-3-cyanophenyl]acetic acid
CID 131479799
ethyl 2-[6-cyano-2-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653995
2-[2-chloro-3-(chloromethyl)-4-cyanophenyl]acetic acid
CID 131469105
3-(chloromethyl)-2-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 134626462
3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid
CID 134626558
2-[2-(chloromethyl)-4-cyano-3-methylphenyl]acetic acid
CID 131595590
2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid
CID 134640354
2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid
CID 131555683
2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid
CID 131393292
2-(6-cyano-2-fluoro-3-methylphenyl)acetic acid
CID 131168116

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid (CID 134620000) is 2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid is N#Cc1ccc(SC(F)(F)F)c(CCl)c1CC(=O)O.
What is the InChIKey of 2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid?
The InChIKey is OFEIFAXRLZIQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO2S/c12-4-8-7(3-10(17)18)6(5-16)1-2-9(8)19-11(13,14)15/h1-2H,3-4H2,(H,17,18).
What are the key properties of 2-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid?
2-[2-(chloromethyl)-6-cyano-3-(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-[2-(chloromethyl)-6-cyano-3-(trifluoromethylsulfanyl)phenyl]acetic acid is sourced from PubChem (CID 134620000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).