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

C11H10F4O4S2 — CID 116616539

IUPAC2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
SMILESCc1cc(S(=O)(=O)CCSC(F)(F)F)cc(C(=O)O)c1F
InChIInChI=1S/C11H10F4O4S2/c1-6-4-7(5-8(9(6)12)10(16)17)21(18,19)3-2-20-11(13,14)15/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyIXCKSYKOUGTWQO-UHFFFAOYSA-N
MW346.32 g/mol
LogP2.86
Rot. Bonds5

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

2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid (PubChem CID 116616539) has the molecular formula C11H10F4O4S2 and a molecular weight of 346.32 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
PubChem CID116616539
Molecular FormulaC11H10F4O4S2
Molecular Weight346.32 g/mol
Exact Mass346.00
IUPAC Name2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
SMILESCc1cc(S(=O)(=O)CCSC(F)(F)F)cc(C(=O)O)c1F
InChIInChI=1S/C11H10F4O4S2/c1-6-4-7(5-8(9(6)12)10(16)17)21(18,19)3-2-20-11(13,14)15/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyIXCKSYKOUGTWQO-UHFFFAOYSA-N
XLogP2.86
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-3-methyl-5-propylsulfonylbenzoic acid
CID 81434888
2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
CID 116616541
5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid
CID 81434807
2-fluoro-3-methyl-5-[4-(methylamino)-4-oxobutyl]sulfonylbenzoic acid
CID 81426868
2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
CID 81426385
2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid
CID 81435096
2-fluoro-3-methyl-5-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid
CID 81426865
2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 81434428
2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid
CID 116615991
2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid
CID 115358276
5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81435615
2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid
CID 81435613

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid?
The IUPAC name of 2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid (CID 116616539) is 2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid?
The canonical SMILES for 2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid is Cc1cc(S(=O)(=O)CCSC(F)(F)F)cc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid?
The InChIKey is IXCKSYKOUGTWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O4S2/c1-6-4-7(5-8(9(6)12)10(16)17)21(18,19)3-2-20-11(13,14)15/h4-5H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid?
2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid has a molecular weight of 346.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 116616539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).