5-[(3,4-difluorophenyl)-methylsulfamoyl]thiophene-3-carboxylic acid

C12H9F2NO4S2 — CID 56819433

IUPAC5-[(3,4-difluorophenyl)-methylsulfamoyl]thiophene-3-carboxylic acid
SMILESCN(c1ccc(F)c(F)c1)S(=O)(=O)c1cc(C(=O)O)cs1
InChIInChI=1S/C12H9F2NO4S2/c1-15(8-2-3-9(13)10(14)5-8)21(18,19)11-4-7(6-20-11)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyPOSCRSFZWRYJJB-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.55
Rot. Bonds4

About 5-[(3,4-difluorophenyl)-methylsulfamoyl]thiophene-3-carboxylic acid

5-[(3,4-difluorophenyl)-methylsulfamoyl]thiophene-3-carboxylic acid (PubChem CID 56819433) has the molecular formula C12H9F2NO4S2 and a molecular weight of 333.34 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)-methylsulfamoyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)-methylsulfamoyl]thiophene-3-carboxylic acid
PubChem CID56819433
Molecular FormulaC12H9F2NO4S2
Molecular Weight333.34 g/mol
Exact Mass332.99
IUPAC Name5-[(3,4-difluorophenyl)-methylsulfamoyl]thiophene-3-carboxylic acid
SMILESCN(c1ccc(F)c(F)c1)S(=O)(=O)c1cc(C(=O)O)cs1
InChIInChI=1S/C12H9F2NO4S2/c1-15(8-2-3-9(13)10(14)5-8)21(18,19)11-4-7(6-20-11)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyPOSCRSFZWRYJJB-UHFFFAOYSA-N
XLogP2.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)-methylsulfamoyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)-methylsulfamoyl]thiophene-3-carboxylic acid (CID 56819433) is 5-[(3,4-difluorophenyl)-methylsulfamoyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)-methylsulfamoyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)-methylsulfamoyl]thiophene-3-carboxylic acid is CN(c1ccc(F)c(F)c1)S(=O)(=O)c1cc(C(=O)O)cs1.
What is the InChIKey of 5-[(3,4-difluorophenyl)-methylsulfamoyl]thiophene-3-carboxylic acid?
The InChIKey is POSCRSFZWRYJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO4S2/c1-15(8-2-3-9(13)10(14)5-8)21(18,19)11-4-7(6-20-11)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 5-[(3,4-difluorophenyl)-methylsulfamoyl]thiophene-3-carboxylic acid?
5-[(3,4-difluorophenyl)-methylsulfamoyl]thiophene-3-carboxylic acid has a molecular weight of 333.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)-methylsulfamoyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 56819433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).