5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-3-methylthiophene-2-carboxylic acid

C13H9F4NO4S2 — CID 51124114

IUPAC5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc1C(=O)O
InChIInChI=1S/C13H9F4NO4S2/c1-6-4-10(23-11(6)12(19)20)24(21,22)18-7-2-3-9(14)8(5-7)13(15,16)17/h2-5,18H,1H3,(H,19,20)
InChIKeyLXIRWQLLDTXERG-UHFFFAOYSA-N
MW383.34 g/mol
LogP3.71
Rot. Bonds4

About 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-3-methylthiophene-2-carboxylic acid

5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-3-methylthiophene-2-carboxylic acid (PubChem CID 51124114) has the molecular formula C13H9F4NO4S2 and a molecular weight of 383.34 g/mol. Its IUPAC name is 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-3-methylthiophene-2-carboxylic acid
PubChem CID51124114
Molecular FormulaC13H9F4NO4S2
Molecular Weight383.34 g/mol
Exact Mass382.99
IUPAC Name5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc1C(=O)O
InChIInChI=1S/C13H9F4NO4S2/c1-6-4-10(23-11(6)12(19)20)24(21,22)18-7-2-3-9(14)8(5-7)13(15,16)17/h2-5,18H,1H3,(H,19,20)
InChIKeyLXIRWQLLDTXERG-UHFFFAOYSA-N
XLogP3.71
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-3-methylthiophene-2-carboxylic acid (CID 51124114) is 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-3-methylthiophene-2-carboxylic acid is Cc1cc(S(=O)(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc1C(=O)O.
What is the InChIKey of 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-3-methylthiophene-2-carboxylic acid?
The InChIKey is LXIRWQLLDTXERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO4S2/c1-6-4-10(23-11(6)12(19)20)24(21,22)18-7-2-3-9(14)8(5-7)13(15,16)17/h2-5,18H,1H3,(H,19,20).
What are the key properties of 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-3-methylthiophene-2-carboxylic acid?
5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-3-methylthiophene-2-carboxylic acid has a molecular weight of 383.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 51124114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).