methyl 4-methyl-3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylate

C11H14F3NO4S2 — CID 102749110

IUPACmethyl 4-methyl-3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C11H14F3NO4S2/c1-7-6-20-8(10(16)19-2)9(7)21(17,18)15-5-3-4-11(12,13)14/h6,15H,3-5H2,1-2H3
InChIKeyXUBXFGGKFSKJGX-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.46
Rot. Bonds6

About methyl 4-methyl-3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylate

methyl 4-methyl-3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylate (PubChem CID 102749110) has the molecular formula C11H14F3NO4S2 and a molecular weight of 345.36 g/mol. Its IUPAC name is methyl 4-methyl-3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylate
PubChem CID102749110
Molecular FormulaC11H14F3NO4S2
Molecular Weight345.36 g/mol
Exact Mass345.03
IUPAC Namemethyl 4-methyl-3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C11H14F3NO4S2/c1-7-6-20-8(10(16)19-2)9(7)21(17,18)15-5-3-4-11(12,13)14/h6,15H,3-5H2,1-2H3
InChIKeyXUBXFGGKFSKJGX-UHFFFAOYSA-N
XLogP2.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-methyl-4-sulfamoylthiophene-3-carboxylate
CID 11299311
3-Thiophenecarboxylic acid, 4-(isocyanatosulfonyl)-5-methyl-, methyl ester
CID 57957831
Methyl 3-{[2-(4-fluorophenyl)ethyl]sulfamoyl}thiophene-2-carboxylate
CID 16766382
Propyl 3-sulfamoyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 17887701
Methyl 3-sulfamoyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434496
Ethyl 3-isocyanatosulfonyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434497
Propan-2-yl 3-isocyanatosulfonyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434532
Propyl 3-chlorosulfonyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434539
Ethyl 3-sulfamoyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434574
Methyl 3-isocyanatosulfonyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434698
Propyl 3-isocyanatosulfonyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434722
Ethyl 3-chlorosulfonyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434747

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylate (CID 102749110) is methyl 4-methyl-3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylate is COC(=O)c1scc(C)c1S(=O)(=O)NCCCC(F)(F)F.
What is the InChIKey of methyl 4-methyl-3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylate?
The InChIKey is XUBXFGGKFSKJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO4S2/c1-7-6-20-8(10(16)19-2)9(7)21(17,18)15-5-3-4-11(12,13)14/h6,15H,3-5H2,1-2H3.
What are the key properties of methyl 4-methyl-3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylate?
methyl 4-methyl-3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylate is sourced from PubChem (CID 102749110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).