3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid

C9H10F3NO4S2 — CID 60892321

IUPAC3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N(C)CC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C9H10F3NO4S2/c1-5-3-6(18-7(5)8(14)15)19(16,17)13(2)4-9(10,11)12/h3H,4H2,1-2H3,(H,14,15)
InChIKeyPIUNPFUBNQUWQY-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.94
Rot. Bonds4

About 3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid

3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 60892321) has the molecular formula C9H10F3NO4S2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID60892321
Molecular FormulaC9H10F3NO4S2
Molecular Weight317.31 g/mol
Exact Mass317.00
IUPAC Name3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N(C)CC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C9H10F3NO4S2/c1-5-3-6(18-7(5)8(14)15)19(16,17)13(2)4-9(10,11)12/h3H,4H2,1-2H3,(H,14,15)
InChIKeyPIUNPFUBNQUWQY-UHFFFAOYSA-N
XLogP1.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid (CID 60892321) is 3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid is Cc1cc(S(=O)(=O)N(C)CC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is PIUNPFUBNQUWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO4S2/c1-5-3-6(18-7(5)8(14)15)19(16,17)13(2)4-9(10,11)12/h3H,4H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 317.31 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 60892321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).