3-methyl-5-(2,2,2-trifluoroethoxysulfamoyl)thiophene-2-carboxylic acid

C8H8F3NO5S2 — CID 82707235

IUPAC3-methyl-5-(2,2,2-trifluoroethoxysulfamoyl)thiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)NOCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C8H8F3NO5S2/c1-4-2-5(18-6(4)7(13)14)19(15,16)12-17-3-8(9,10)11/h2,12H,3H2,1H3,(H,13,14)
InChIKeyJCLZASNQVXSHHK-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.53
Rot. Bonds5

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

3-methyl-5-(2,2,2-trifluoroethoxysulfamoyl)thiophene-2-carboxylic acid (PubChem CID 82707235) has the molecular formula C8H8F3NO5S2 and a molecular weight of 319.28 g/mol. Its IUPAC name is 3-methyl-5-(2,2,2-trifluoroethoxysulfamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(2,2,2-trifluoroethoxysulfamoyl)thiophene-2-carboxylic acid
PubChem CID82707235
Molecular FormulaC8H8F3NO5S2
Molecular Weight319.28 g/mol
Exact Mass318.98
IUPAC Name3-methyl-5-(2,2,2-trifluoroethoxysulfamoyl)thiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)NOCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C8H8F3NO5S2/c1-4-2-5(18-6(4)7(13)14)19(15,16)12-17-3-8(9,10)11/h2,12H,3H2,1H3,(H,13,14)
InChIKeyJCLZASNQVXSHHK-UHFFFAOYSA-N
XLogP1.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2,2,2-trifluoroethoxysulfamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-(2,2,2-trifluoroethoxysulfamoyl)thiophene-2-carboxylic acid (CID 82707235) is 3-methyl-5-(2,2,2-trifluoroethoxysulfamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(2,2,2-trifluoroethoxysulfamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-(2,2,2-trifluoroethoxysulfamoyl)thiophene-2-carboxylic acid is Cc1cc(S(=O)(=O)NOCC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-(2,2,2-trifluoroethoxysulfamoyl)thiophene-2-carboxylic acid?
The InChIKey is JCLZASNQVXSHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO5S2/c1-4-2-5(18-6(4)7(13)14)19(15,16)12-17-3-8(9,10)11/h2,12H,3H2,1H3,(H,13,14).
What are the key properties of 3-methyl-5-(2,2,2-trifluoroethoxysulfamoyl)thiophene-2-carboxylic acid?
3-methyl-5-(2,2,2-trifluoroethoxysulfamoyl)thiophene-2-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2,2,2-trifluoroethoxysulfamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 82707235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).