2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoic acid

C14H8ClF3O4S — CID 68802793

IUPAC2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)C(F)(F)F)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H8ClF3O4S/c15-9-3-1-8(2-4-9)11-6-5-10(7-12(11)13(19)20)23(21,22)14(16,17)18/h1-7H,(H,19,20)
InChIKeyZAKSKHXKVRBKOM-UHFFFAOYSA-N
MW364.73 g/mol
LogP4.00
Rot. Bonds3

About 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoic acid

2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoic acid (PubChem CID 68802793) has the molecular formula C14H8ClF3O4S and a molecular weight of 364.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoic acid
PubChem CID68802793
Molecular FormulaC14H8ClF3O4S
Molecular Weight364.73 g/mol
Exact Mass363.98
IUPAC Name2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)C(F)(F)F)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H8ClF3O4S/c15-9-3-1-8(2-4-9)11-6-5-10(7-12(11)13(19)20)23(21,22)14(16,17)18/h1-7H,(H,19,20)
InChIKeyZAKSKHXKVRBKOM-UHFFFAOYSA-N
XLogP4.00
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.73
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-5-fluorobenzoic acid
CID 39232323
2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337
5-chloro-2-(3,5-difluorophenyl)benzoic acid
CID 82107209
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504
1,2-difluoro-4-(trifluoromethylsulfonyl)benzene
CID 97109516
5-chloro-2-(3,4-dinitrophenyl)benzoic acid
CID 174261890
1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene
CID 3496072
(4-chloro-2-methylphenyl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 67720132
2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43323585
[2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 59853720
5-chloro-2-(2,4-dichlorophenyl)benzoic acid
CID 114026411
2-(4-chlorophenyl)-4-nitrobenzoic acid
CID 53225851

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoic acid?
The IUPAC name of 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoic acid (CID 68802793) is 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)C(F)(F)F)ccc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoic acid?
The InChIKey is ZAKSKHXKVRBKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3O4S/c15-9-3-1-8(2-4-9)11-6-5-10(7-12(11)13(19)20)23(21,22)14(16,17)18/h1-7H,(H,19,20).
What are the key properties of 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoic acid?
2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoic acid has a molecular weight of 364.73 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoic acid is sourced from PubChem (CID 68802793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).