2-(trichloromethylsulfanyl)benzoic acid

C8H5Cl3O2S — CID 141187779

IUPAC2-(trichloromethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SC(Cl)(Cl)Cl
InChIInChI=1S/C8H5Cl3O2S/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
InChIKeyJKAAVUKBADCEEI-UHFFFAOYSA-N
MW271.55 g/mol
LogP3.80
Rot. Bonds2

About 2-(trichloromethylsulfanyl)benzoic acid

2-(trichloromethylsulfanyl)benzoic acid (PubChem CID 141187779) has the molecular formula C8H5Cl3O2S and a molecular weight of 271.55 g/mol. Its IUPAC name is 2-(trichloromethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(trichloromethylsulfanyl)benzoic acid
PubChem CID141187779
Molecular FormulaC8H5Cl3O2S
Molecular Weight271.55 g/mol
Exact Mass269.91
IUPAC Name2-(trichloromethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SC(Cl)(Cl)Cl
InChIInChI=1S/C8H5Cl3O2S/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
InChIKeyJKAAVUKBADCEEI-UHFFFAOYSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid
CID 23514240
2-(2-carboxyphenyl)sulfanylpropanedioic acid
CID 2305183
2-(3,4-diethyl-5-hydroxy-2,3,4,5-tetramethylhexan-2-yl)sulfanylbenzoic acid
CID 143885942
2-(2,2,2-trifluoroethylsulfanyl)benzoic acid
CID 16788843
2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid
CID 58554631
2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride
CID 161226077
methanediol;phthalic acid
CID 70525231
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392
2-boronobenzoic acid
CID 2733985
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane
CID 175488218

Frequently Asked Questions

What is the IUPAC name of 2-(trichloromethylsulfanyl)benzoic acid?
The IUPAC name of 2-(trichloromethylsulfanyl)benzoic acid (CID 141187779) is 2-(trichloromethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(trichloromethylsulfanyl)benzoic acid?
The canonical SMILES for 2-(trichloromethylsulfanyl)benzoic acid is O=C(O)c1ccccc1SC(Cl)(Cl)Cl.
What is the InChIKey of 2-(trichloromethylsulfanyl)benzoic acid?
The InChIKey is JKAAVUKBADCEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O2S/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13).
What are the key properties of 2-(trichloromethylsulfanyl)benzoic acid?
2-(trichloromethylsulfanyl)benzoic acid has a molecular weight of 271.55 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trichloromethylsulfanyl)benzoic acid is sourced from PubChem (CID 141187779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).