4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid

C12H14F3NO4S — CID 63226617

IUPAC4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)NCCC(F)(F)F
InChIInChI=1S/C12H14F3NO4S/c1-2-8-3-4-9(11(17)18)7-10(8)21(19,20)16-6-5-12(13,14)15/h3-4,7,16H,2,5-6H2,1H3,(H,17,18)
InChIKeyRXAMJDIBUKDTHV-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.18
Rot. Bonds6

About 4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid

4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid (PubChem CID 63226617) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
PubChem CID63226617
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)NCCC(F)(F)F
InChIInChI=1S/C12H14F3NO4S/c1-2-8-3-4-9(11(17)18)7-10(8)21(19,20)16-6-5-12(13,14)15/h3-4,7,16H,2,5-6H2,1H3,(H,17,18)
InChIKeyRXAMJDIBUKDTHV-UHFFFAOYSA-N
XLogP2.18
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 104759141
4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712684
3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid
CID 79538518
4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
CID 115515879
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid
CID 61403638
4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780469
2,5-dichloro-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63225908
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid
CID 63694476

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid?
The IUPAC name of 4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid (CID 63226617) is 4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid?
The canonical SMILES for 4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)NCCC(F)(F)F.
What is the InChIKey of 4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid?
The InChIKey is RXAMJDIBUKDTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-2-8-3-4-9(11(17)18)7-10(8)21(19,20)16-6-5-12(13,14)15/h3-4,7,16H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid?
4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid has a molecular weight of 325.31 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid is sourced from PubChem (CID 63226617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).