methyl 2-(5,5,5-trifluoropentylsulfamoyl)cyclopentane-1-carboxylate

C12H20F3NO4S — CID 103343293

IUPACmethyl 2-(5,5,5-trifluoropentylsulfamoyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCCC1S(=O)(=O)NCCCCC(F)(F)F
InChIInChI=1S/C12H20F3NO4S/c1-20-11(17)9-5-4-6-10(9)21(18,19)16-8-3-2-7-12(13,14)15/h9-10,16H,2-8H2,1H3
InChIKeyQJWNRXJLIBAAPV-UHFFFAOYSA-N
MW331.36 g/mol
LogP1.98
Rot. Bonds7

About methyl 2-(5,5,5-trifluoropentylsulfamoyl)cyclopentane-1-carboxylate

methyl 2-(5,5,5-trifluoropentylsulfamoyl)cyclopentane-1-carboxylate (PubChem CID 103343293) has the molecular formula C12H20F3NO4S and a molecular weight of 331.36 g/mol. Its IUPAC name is methyl 2-(5,5,5-trifluoropentylsulfamoyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5,5,5-trifluoropentylsulfamoyl)cyclopentane-1-carboxylate
PubChem CID103343293
Molecular FormulaC12H20F3NO4S
Molecular Weight331.36 g/mol
Exact Mass331.11
IUPAC Namemethyl 2-(5,5,5-trifluoropentylsulfamoyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCCC1S(=O)(=O)NCCCCC(F)(F)F
InChIInChI=1S/C12H20F3NO4S/c1-20-11(17)9-5-4-6-10(9)21(18,19)16-8-3-2-7-12(13,14)15/h9-10,16H,2-8H2,1H3
InChIKeyQJWNRXJLIBAAPV-UHFFFAOYSA-N
XLogP1.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Ethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
CID 83047769
Methyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate
CID 83058242
4-Methyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
CID 83068844
Methyl 2-(2,2,2-trifluoroethylsulfamoyl)cyclopentane-1-carboxylate
CID 103342260
Methyl 2-[methyl(2,2,2-trifluoroethyl)sulfamoyl]cyclopentane-1-carboxylate
CID 103342540
Methyl 2-[propyl(2,2,2-trifluoroethyl)sulfamoyl]cyclopentane-1-carboxylate
CID 103342605
Methyl 2-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]cyclopentane-1-carboxylate
CID 103342839
Methyl 2-(3,3,3-trifluoropropylsulfamoyl)cyclopentane-1-carboxylate
CID 103342984
Methyl 2-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]cyclopentane-1-carboxylate
CID 103343039
Methyl 2-[methyl(3,3,3-trifluoropropyl)sulfamoyl]cyclopentane-1-carboxylate
CID 103343141
Methyl 2-(2,2-difluoroethylsulfamoyl)cyclopentane-1-carboxylate
CID 103343291
Methyl 2-(4,4,4-trifluorobutylsulfamoyl)cyclopentane-1-carboxylate
CID 103343292

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,5,5-trifluoropentylsulfamoyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 2-(5,5,5-trifluoropentylsulfamoyl)cyclopentane-1-carboxylate (CID 103343293) is methyl 2-(5,5,5-trifluoropentylsulfamoyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-(5,5,5-trifluoropentylsulfamoyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-(5,5,5-trifluoropentylsulfamoyl)cyclopentane-1-carboxylate is COC(=O)C1CCCC1S(=O)(=O)NCCCCC(F)(F)F.
What is the InChIKey of methyl 2-(5,5,5-trifluoropentylsulfamoyl)cyclopentane-1-carboxylate?
The InChIKey is QJWNRXJLIBAAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4S/c1-20-11(17)9-5-4-6-10(9)21(18,19)16-8-3-2-7-12(13,14)15/h9-10,16H,2-8H2,1H3.
What are the key properties of methyl 2-(5,5,5-trifluoropentylsulfamoyl)cyclopentane-1-carboxylate?
methyl 2-(5,5,5-trifluoropentylsulfamoyl)cyclopentane-1-carboxylate has a molecular weight of 331.36 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,5,5-trifluoropentylsulfamoyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 103343293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).