3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid

C9H10F3NO4S2 — CID 113326823

IUPAC3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H10F3NO4S2/c10-9(11,12)3-1-4-13-19(16,17)6-2-5-18-7(6)8(14)15/h2,5,13H,1,3-4H2,(H,14,15)
InChIKeyMENCQLUVXNHOEY-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.07
Rot. Bonds6

About 3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid

3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid (PubChem CID 113326823) has the molecular formula C9H10F3NO4S2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid
PubChem CID113326823
Molecular FormulaC9H10F3NO4S2
Molecular Weight317.31 g/mol
Exact Mass317.00
IUPAC Name3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H10F3NO4S2/c10-9(11,12)3-1-4-13-19(16,17)6-2-5-18-7(6)8(14)15/h2,5,13H,1,3-4H2,(H,14,15)
InChIKeyMENCQLUVXNHOEY-UHFFFAOYSA-N
XLogP2.07
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.07
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

3-(butylsulfamoyl)thiophene-2-carboxylic acid
CID 17221125
3-(5-hydroxypentylsulfamoyl)thiophene-2-carboxylic acid
CID 107316565
3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid
CID 60745563
3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]thiophene-2-carboxylic acid
CID 114153141
3-(2,2,3,3-tetrafluoropropylsulfamoyl)thiophene-2-carboxylic acid
CID 114169173
3-(2,2-dimethylpropylsulfamoyl)thiophene-2-carboxylic acid
CID 61167041
3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid
CID 60709040
3-[2-[di(propan-2-yl)amino]ethylsulfamoyl]thiophene-2-carboxylic acid
CID 43235766
2-(methylaminomethyl)-N-(5,5,5-trifluoropentyl)thiophene-3-sulfonamide
CID 115522943
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 62499441
3-[[3-(diethylamino)-3-oxopropyl]sulfamoyl]thiophene-2-carboxylic acid
CID 60925499
4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
CID 115515879

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid (CID 113326823) is 3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid is O=C(O)c1sccc1S(=O)(=O)NCCCC(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid?
The InChIKey is MENCQLUVXNHOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO4S2/c10-9(11,12)3-1-4-13-19(16,17)6-2-5-18-7(6)8(14)15/h2,5,13H,1,3-4H2,(H,14,15).
What are the key properties of 3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid?
3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid has a molecular weight of 317.31 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 113326823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).