2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid

C10H7ClF4O4S2 — CID 116616541

IUPAC2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CCSC(F)(F)F)cc(F)c1Cl
InChIInChI=1S/C10H7ClF4O4S2/c11-8-6(9(16)17)3-5(4-7(8)12)21(18,19)2-1-20-10(13,14)15/h3-4H,1-2H2,(H,16,17)
InChIKeyJPQBRWDAJLZMFJ-UHFFFAOYSA-N
MW366.74 g/mol
LogP3.20
Rot. Bonds5

About 2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid

2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid (PubChem CID 116616541) has the molecular formula C10H7ClF4O4S2 and a molecular weight of 366.74 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
PubChem CID116616541
Molecular FormulaC10H7ClF4O4S2
Molecular Weight366.74 g/mol
Exact Mass365.94
IUPAC Name2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CCSC(F)(F)F)cc(F)c1Cl
InChIInChI=1S/C10H7ClF4O4S2/c11-8-6(9(16)17)3-5(4-7(8)12)21(18,19)2-1-20-10(13,14)15/h3-4H,1-2H2,(H,16,17)
InChIKeyJPQBRWDAJLZMFJ-UHFFFAOYSA-N
XLogP3.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.74
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
CID 116616539
5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid
CID 81461333
2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 81461959
5-butylsulfonyl-2-chloro-3-fluorobenzoic acid
CID 81461497
2-chloro-3-fluoro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 81460955
2-chloro-3-fluoro-5-[2-(2-hydroxyethoxy)ethylsulfonyl]benzoic acid
CID 81461579
2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid
CID 81461418
2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid
CID 104648189
2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid
CID 81461957
2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid
CID 81461807
5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid
CID 81451743
5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid
CID 81461252

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid?
The IUPAC name of 2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid (CID 116616541) is 2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid?
The canonical SMILES for 2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid is O=C(O)c1cc(S(=O)(=O)CCSC(F)(F)F)cc(F)c1Cl.
What is the InChIKey of 2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid?
The InChIKey is JPQBRWDAJLZMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF4O4S2/c11-8-6(9(16)17)3-5(4-7(8)12)21(18,19)2-1-20-10(13,14)15/h3-4H,1-2H2,(H,16,17).
What are the key properties of 2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid?
2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid has a molecular weight of 366.74 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 116616541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).