3-chloro-5-(trifluoromethylsulfonyl)benzoic acid

C8H4ClF3O4S — CID 146189931

IUPAC3-chloro-5-(trifluoromethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C8H4ClF3O4S/c9-5-1-4(7(13)14)2-6(3-5)17(15,16)8(10,11)12/h1-3H,(H,13,14)
InChIKeyXIRNLBIOYCFJHO-UHFFFAOYSA-N
MW288.63 g/mol
LogP2.33
Rot. Bonds2

About 3-chloro-5-(trifluoromethylsulfonyl)benzoic acid

3-chloro-5-(trifluoromethylsulfonyl)benzoic acid (PubChem CID 146189931) has the molecular formula C8H4ClF3O4S and a molecular weight of 288.63 g/mol. Its IUPAC name is 3-chloro-5-(trifluoromethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-(trifluoromethylsulfonyl)benzoic acid
PubChem CID146189931
Molecular FormulaC8H4ClF3O4S
Molecular Weight288.63 g/mol
Exact Mass287.95
IUPAC Name3-chloro-5-(trifluoromethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C8H4ClF3O4S/c9-5-1-4(7(13)14)2-6(3-5)17(15,16)8(10,11)12/h1-3H,(H,13,14)
InChIKeyXIRNLBIOYCFJHO-UHFFFAOYSA-N
XLogP2.33
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.63
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(trifluoromethylsulfonyl)benzoic acid?
The IUPAC name of 3-chloro-5-(trifluoromethylsulfonyl)benzoic acid (CID 146189931) is 3-chloro-5-(trifluoromethylsulfonyl)benzoic acid.
What is the SMILES notation for 3-chloro-5-(trifluoromethylsulfonyl)benzoic acid?
The canonical SMILES for 3-chloro-5-(trifluoromethylsulfonyl)benzoic acid is O=C(O)c1cc(Cl)cc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 3-chloro-5-(trifluoromethylsulfonyl)benzoic acid?
The InChIKey is XIRNLBIOYCFJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3O4S/c9-5-1-4(7(13)14)2-6(3-5)17(15,16)8(10,11)12/h1-3H,(H,13,14).
What are the key properties of 3-chloro-5-(trifluoromethylsulfonyl)benzoic acid?
3-chloro-5-(trifluoromethylsulfonyl)benzoic acid has a molecular weight of 288.63 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(trifluoromethylsulfonyl)benzoic acid is sourced from PubChem (CID 146189931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).