5-(tert-butylsulfamoyl)-2-(trifluoromethyl)benzoic acid

C12H14F3NO4S — CID 57416022

IUPAC5-(tert-butylsulfamoyl)-2-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C12H14F3NO4S/c1-11(2,3)16-21(19,20)7-4-5-9(12(13,14)15)8(6-7)10(17)18/h4-6,16H,1-3H3,(H,17,18)
InChIKeyZVWSRSNICDGASI-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.48
Rot. Bonds3

About 5-(tert-butylsulfamoyl)-2-(trifluoromethyl)benzoic acid

5-(tert-butylsulfamoyl)-2-(trifluoromethyl)benzoic acid (PubChem CID 57416022) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 5-(tert-butylsulfamoyl)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-(tert-butylsulfamoyl)-2-(trifluoromethyl)benzoic acid
PubChem CID57416022
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name5-(tert-butylsulfamoyl)-2-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C12H14F3NO4S/c1-11(2,3)16-21(19,20)7-4-5-9(12(13,14)15)8(6-7)10(17)18/h4-6,16H,1-3H3,(H,17,18)
InChIKeyZVWSRSNICDGASI-UHFFFAOYSA-N
XLogP2.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylsulfamoyl)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-(tert-butylsulfamoyl)-2-(trifluoromethyl)benzoic acid (CID 57416022) is 5-(tert-butylsulfamoyl)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-(tert-butylsulfamoyl)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-(tert-butylsulfamoyl)-2-(trifluoromethyl)benzoic acid is CC(C)(C)NS(=O)(=O)c1ccc(C(F)(F)F)c(C(=O)O)c1.
What is the InChIKey of 5-(tert-butylsulfamoyl)-2-(trifluoromethyl)benzoic acid?
The InChIKey is ZVWSRSNICDGASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-11(2,3)16-21(19,20)7-4-5-9(12(13,14)15)8(6-7)10(17)18/h4-6,16H,1-3H3,(H,17,18).
What are the key properties of 5-(tert-butylsulfamoyl)-2-(trifluoromethyl)benzoic acid?
5-(tert-butylsulfamoyl)-2-(trifluoromethyl)benzoic acid has a molecular weight of 325.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfamoyl)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 57416022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).