2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid

C11H11F4NO4S — CID 81426385

IUPAC2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
SMILESCc1cc(S(=O)(=O)N(C)CC(F)(F)F)cc(C(=O)O)c1F
InChIInChI=1S/C11H11F4NO4S/c1-6-3-7(4-8(9(6)12)10(17)18)21(19,20)16(2)5-11(13,14)15/h3-4H,5H2,1-2H3,(H,17,18)
InChIKeyKJRDPHAKXOZBRI-UHFFFAOYSA-N
MW329.27 g/mol
LogP2.02
Rot. Bonds4

About 2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid

2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid (PubChem CID 81426385) has the molecular formula C11H11F4NO4S and a molecular weight of 329.27 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
PubChem CID81426385
Molecular FormulaC11H11F4NO4S
Molecular Weight329.27 g/mol
Exact Mass329.03
IUPAC Name2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
SMILESCc1cc(S(=O)(=O)N(C)CC(F)(F)F)cc(C(=O)O)c1F
InChIInChI=1S/C11H11F4NO4S/c1-6-3-7(4-8(9(6)12)10(17)18)21(19,20)16(2)5-11(13,14)15/h3-4H,5H2,1-2H3,(H,17,18)
InChIKeyKJRDPHAKXOZBRI-UHFFFAOYSA-N
XLogP2.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzoic acid
CID 81435612
2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid
CID 81435613
3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115421301
5-[cyclopropyl(methyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 81434882
5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid
CID 81434807
2-fluoro-N,3-dimethyl-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
CID 81480170
2-fluoro-3-methyl-5-propylsulfonylbenzoic acid
CID 81434888
2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
CID 116616539
2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 81434428
2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid
CID 81426362
2-fluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methylbenzoic acid
CID 115358276
N-(3-amino-2,2-dimethylpropyl)-4-fluoro-N,3,5-trimethylbenzenesulfonamide;hydrochloride
CID 119991563

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid (CID 81426385) is 2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid is Cc1cc(S(=O)(=O)N(C)CC(F)(F)F)cc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid?
The InChIKey is KJRDPHAKXOZBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO4S/c1-6-3-7(4-8(9(6)12)10(17)18)21(19,20)16(2)5-11(13,14)15/h3-4H,5H2,1-2H3,(H,17,18).
What are the key properties of 2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid?
2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid has a molecular weight of 329.27 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 81426385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).