2,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)furan-3-carboxylic acid

C10H12F3NO5S — CID 63226043

IUPAC2,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)furan-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)NCCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H12F3NO5S/c1-5-7(9(15)16)8(6(2)19-5)20(17,18)14-4-3-10(11,12)13/h14H,3-4H2,1-2H3,(H,15,16)
InChIKeyITCYLJZHODNGAB-UHFFFAOYSA-N
MW315.27 g/mol
LogP1.83
Rot. Bonds5

About 2,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)furan-3-carboxylic acid

2,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)furan-3-carboxylic acid (PubChem CID 63226043) has the molecular formula C10H12F3NO5S and a molecular weight of 315.27 g/mol. Its IUPAC name is 2,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)furan-3-carboxylic acid
PubChem CID63226043
Molecular FormulaC10H12F3NO5S
Molecular Weight315.27 g/mol
Exact Mass315.04
IUPAC Name2,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)furan-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)NCCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H12F3NO5S/c1-5-7(9(15)16)8(6(2)19-5)20(17,18)14-4-3-10(11,12)13/h14H,3-4H2,1-2H3,(H,15,16)
InChIKeyITCYLJZHODNGAB-UHFFFAOYSA-N
XLogP1.83
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)furan-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)furan-3-carboxylic acid (CID 63226043) is 2,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)furan-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)furan-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)furan-3-carboxylic acid is Cc1oc(C)c(S(=O)(=O)NCCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 2,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)furan-3-carboxylic acid?
The InChIKey is ITCYLJZHODNGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO5S/c1-5-7(9(15)16)8(6(2)19-5)20(17,18)14-4-3-10(11,12)13/h14H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)furan-3-carboxylic acid?
2,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)furan-3-carboxylic acid has a molecular weight of 315.27 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)furan-3-carboxylic acid is sourced from PubChem (CID 63226043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).