4-methyl-3-(5,5,5-trifluoropentylsulfamoyl)thiophene-2-carboxylic acid

C11H14F3NO4S2 — CID 102749111

IUPAC4-methyl-3-(5,5,5-trifluoropentylsulfamoyl)thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)NCCCCC(F)(F)F
InChIInChI=1S/C11H14F3NO4S2/c1-7-6-20-8(10(16)17)9(7)21(18,19)15-5-3-2-4-11(12,13)14/h6,15H,2-5H2,1H3,(H,16,17)
InChIKeyRXTVUKWRHALIPV-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.77
Rot. Bonds7

About 4-methyl-3-(5,5,5-trifluoropentylsulfamoyl)thiophene-2-carboxylic acid

4-methyl-3-(5,5,5-trifluoropentylsulfamoyl)thiophene-2-carboxylic acid (PubChem CID 102749111) has the molecular formula C11H14F3NO4S2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 4-methyl-3-(5,5,5-trifluoropentylsulfamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-(5,5,5-trifluoropentylsulfamoyl)thiophene-2-carboxylic acid
PubChem CID102749111
Molecular FormulaC11H14F3NO4S2
Molecular Weight345.36 g/mol
Exact Mass345.03
IUPAC Name4-methyl-3-(5,5,5-trifluoropentylsulfamoyl)thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)NCCCCC(F)(F)F
InChIInChI=1S/C11H14F3NO4S2/c1-7-6-20-8(10(16)17)9(7)21(18,19)15-5-3-2-4-11(12,13)14/h6,15H,2-5H2,1H3,(H,16,17)
InChIKeyRXTVUKWRHALIPV-UHFFFAOYSA-N
XLogP2.77
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(Aminosulfonyl)-5-methyl-3-thiophenecarboxylic acid
CID 139597506
3-[[(2R)-2-cyclopentyl-2-methoxyethyl]sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 164641840
3-[2-(4-Fluorophenyl)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 43090741
3-(2,2,2-Trifluoroethylsulfamoyl)thiophene-2-carboxylic acid
CID 43164789
3-[2-(2-Fluorophenyl)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 43235764
3-Methyl-5-(2,2,2-trifluoroethylsulfamoyl)thiophene-2-carboxylic acid
CID 43314502
3-[2-(3-Fluorophenyl)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 43402895
3-Methyl-5-(3,3,3-trifluoropropylsulfamoyl)thiophene-2-carboxylic acid
CID 55175525
3-(3,3,3-Trifluoropropylsulfamoyl)thiophene-2-carboxylic acid
CID 55175526
5-(3,3,3-Trifluoropropylsulfamoyl)thiophene-2-carboxylic acid
CID 55175722
4-(2,2,2-Trifluoroethylsulfamoyl)thiophene-2-carboxylic acid
CID 55249941
3-Methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid
CID 60892321

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(5,5,5-trifluoropentylsulfamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-3-(5,5,5-trifluoropentylsulfamoyl)thiophene-2-carboxylic acid (CID 102749111) is 4-methyl-3-(5,5,5-trifluoropentylsulfamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-(5,5,5-trifluoropentylsulfamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-(5,5,5-trifluoropentylsulfamoyl)thiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1S(=O)(=O)NCCCCC(F)(F)F.
What is the InChIKey of 4-methyl-3-(5,5,5-trifluoropentylsulfamoyl)thiophene-2-carboxylic acid?
The InChIKey is RXTVUKWRHALIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO4S2/c1-7-6-20-8(10(16)17)9(7)21(18,19)15-5-3-2-4-11(12,13)14/h6,15H,2-5H2,1H3,(H,16,17).
What are the key properties of 4-methyl-3-(5,5,5-trifluoropentylsulfamoyl)thiophene-2-carboxylic acid?
4-methyl-3-(5,5,5-trifluoropentylsulfamoyl)thiophene-2-carboxylic acid has a molecular weight of 345.36 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(5,5,5-trifluoropentylsulfamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 102749111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).