4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid

C10H10F3NO4S — CID 29043972

IUPAC4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C10H10F3NO4S/c1-6-2-3-7(9(15)16)4-8(6)19(17,18)14-5-10(11,12)13/h2-4,14H,5H2,1H3,(H,15,16)
InChIKeyWVOWUCLLUVJWGP-UHFFFAOYSA-N
MW297.25 g/mol
LogP1.53
Rot. Bonds4

About 4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid

4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid (PubChem CID 29043972) has the molecular formula C10H10F3NO4S and a molecular weight of 297.25 g/mol. Its IUPAC name is 4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
PubChem CID29043972
Molecular FormulaC10H10F3NO4S
Molecular Weight297.25 g/mol
Exact Mass297.03
IUPAC Name4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C10H10F3NO4S/c1-6-2-3-7(9(15)16)4-8(6)19(17,18)14-5-10(11,12)13/h2-4,14H,5H2,1H3,(H,15,16)
InChIKeyWVOWUCLLUVJWGP-UHFFFAOYSA-N
XLogP1.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 106275642
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 106244678
4-methyl-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214879
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid
CID 43214883
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642723
4-methyl-3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072748
4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656134
4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid
CID 104920938
4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 112726216

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid?
The IUPAC name of 4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid (CID 29043972) is 4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid?
The InChIKey is WVOWUCLLUVJWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4S/c1-6-2-3-7(9(15)16)4-8(6)19(17,18)14-5-10(11,12)13/h2-4,14H,5H2,1H3,(H,15,16).
What are the key properties of 4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid?
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid has a molecular weight of 297.25 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid is sourced from PubChem (CID 29043972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).