methyl 2,5-dimethyl-4-(2,2,2-trifluoroethoxysulfamoyl)furan-3-carboxylate

C10H12F3NO6S — CID 82714441

IUPACmethyl 2,5-dimethyl-4-(2,2,2-trifluoroethoxysulfamoyl)furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)NOCC(F)(F)F
InChIInChI=1S/C10H12F3NO6S/c1-5-7(9(15)18-3)8(6(2)20-5)21(16,17)14-19-4-10(11,12)13/h14H,4H2,1-3H3
InChIKeyJNBGHUZXWFRJGD-UHFFFAOYSA-N
MW331.27 g/mol
LogP1.46
Rot. Bonds5

About methyl 2,5-dimethyl-4-(2,2,2-trifluoroethoxysulfamoyl)furan-3-carboxylate

methyl 2,5-dimethyl-4-(2,2,2-trifluoroethoxysulfamoyl)furan-3-carboxylate (PubChem CID 82714441) has the molecular formula C10H12F3NO6S and a molecular weight of 331.27 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-(2,2,2-trifluoroethoxysulfamoyl)furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-(2,2,2-trifluoroethoxysulfamoyl)furan-3-carboxylate
PubChem CID82714441
Molecular FormulaC10H12F3NO6S
Molecular Weight331.27 g/mol
Exact Mass331.03
IUPAC Namemethyl 2,5-dimethyl-4-(2,2,2-trifluoroethoxysulfamoyl)furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)NOCC(F)(F)F
InChIInChI=1S/C10H12F3NO6S/c1-5-7(9(15)18-3)8(6(2)20-5)21(16,17)14-19-4-10(11,12)13/h14H,4H2,1-3H3
InChIKeyJNBGHUZXWFRJGD-UHFFFAOYSA-N
XLogP1.46
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2,5-dimethyl-4-(2,2,2-trifluoroethoxysulfamoyl)furan-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-(2,2,2-trifluoroethoxysulfamoyl)furan-3-carboxylate (CID 82714441) is methyl 2,5-dimethyl-4-(2,2,2-trifluoroethoxysulfamoyl)furan-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-(2,2,2-trifluoroethoxysulfamoyl)furan-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-(2,2,2-trifluoroethoxysulfamoyl)furan-3-carboxylate is COC(=O)c1c(C)oc(C)c1S(=O)(=O)NOCC(F)(F)F.
What is the InChIKey of methyl 2,5-dimethyl-4-(2,2,2-trifluoroethoxysulfamoyl)furan-3-carboxylate?
The InChIKey is JNBGHUZXWFRJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO6S/c1-5-7(9(15)18-3)8(6(2)20-5)21(16,17)14-19-4-10(11,12)13/h14H,4H2,1-3H3.
What are the key properties of methyl 2,5-dimethyl-4-(2,2,2-trifluoroethoxysulfamoyl)furan-3-carboxylate?
methyl 2,5-dimethyl-4-(2,2,2-trifluoroethoxysulfamoyl)furan-3-carboxylate has a molecular weight of 331.27 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-(2,2,2-trifluoroethoxysulfamoyl)furan-3-carboxylate is sourced from PubChem (CID 82714441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).