5-(ethylsulfamoyl)-2-(3,3,3-trifluoropropoxy)benzoic acid

C12H14F3NO5S — CID 69291907

IUPAC5-(ethylsulfamoyl)-2-(3,3,3-trifluoropropoxy)benzoic acid
SMILESCCNS(=O)(=O)c1ccc(OCCC(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C12H14F3NO5S/c1-2-16-22(19,20)8-3-4-10(9(7-8)11(17)18)21-6-5-12(13,14)15/h3-4,7,16H,2,5-6H2,1H3,(H,17,18)
InChIKeyJNZNTCDEIIKJIG-UHFFFAOYSA-N
MW341.31 g/mol
LogP2.01
Rot. Bonds7

About 5-(ethylsulfamoyl)-2-(3,3,3-trifluoropropoxy)benzoic acid

5-(ethylsulfamoyl)-2-(3,3,3-trifluoropropoxy)benzoic acid (PubChem CID 69291907) has the molecular formula C12H14F3NO5S and a molecular weight of 341.31 g/mol. Its IUPAC name is 5-(ethylsulfamoyl)-2-(3,3,3-trifluoropropoxy)benzoic acid.

Molecular Properties

Compound Name5-(ethylsulfamoyl)-2-(3,3,3-trifluoropropoxy)benzoic acid
PubChem CID69291907
Molecular FormulaC12H14F3NO5S
Molecular Weight341.31 g/mol
Exact Mass341.05
IUPAC Name5-(ethylsulfamoyl)-2-(3,3,3-trifluoropropoxy)benzoic acid
SMILESCCNS(=O)(=O)c1ccc(OCCC(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C12H14F3NO5S/c1-2-16-22(19,20)8-3-4-10(9(7-8)11(17)18)21-6-5-12(13,14)15/h3-4,7,16H,2,5-6H2,1H3,(H,17,18)
InChIKeyJNZNTCDEIIKJIG-UHFFFAOYSA-N
XLogP2.01
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfamoyl)-2-(3,3,3-trifluoropropoxy)benzoic acid?
The IUPAC name of 5-(ethylsulfamoyl)-2-(3,3,3-trifluoropropoxy)benzoic acid (CID 69291907) is 5-(ethylsulfamoyl)-2-(3,3,3-trifluoropropoxy)benzoic acid.
What is the SMILES notation for 5-(ethylsulfamoyl)-2-(3,3,3-trifluoropropoxy)benzoic acid?
The canonical SMILES for 5-(ethylsulfamoyl)-2-(3,3,3-trifluoropropoxy)benzoic acid is CCNS(=O)(=O)c1ccc(OCCC(F)(F)F)c(C(=O)O)c1.
What is the InChIKey of 5-(ethylsulfamoyl)-2-(3,3,3-trifluoropropoxy)benzoic acid?
The InChIKey is JNZNTCDEIIKJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO5S/c1-2-16-22(19,20)8-3-4-10(9(7-8)11(17)18)21-6-5-12(13,14)15/h3-4,7,16H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 5-(ethylsulfamoyl)-2-(3,3,3-trifluoropropoxy)benzoic acid?
5-(ethylsulfamoyl)-2-(3,3,3-trifluoropropoxy)benzoic acid has a molecular weight of 341.31 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylsulfamoyl)-2-(3,3,3-trifluoropropoxy)benzoic acid is sourced from PubChem (CID 69291907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).