methyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate

C11H20F3NO4S — CID 83058242

IUPACmethyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H20F3NO4S/c1-19-10(16)6-3-2-4-8-15-20(17,18)9-5-7-11(12,13)14/h15H,2-9H2,1H3
InChIKeyJASNKRFWUVIHIJ-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.98
Rot. Bonds10

About methyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate

methyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate (PubChem CID 83058242) has the molecular formula C11H20F3NO4S and a molecular weight of 319.35 g/mol. Its IUPAC name is methyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate.

Molecular Properties

Compound Namemethyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate
PubChem CID83058242
Molecular FormulaC11H20F3NO4S
Molecular Weight319.35 g/mol
Exact Mass319.11
IUPAC Namemethyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H20F3NO4S/c1-19-10(16)6-3-2-4-8-15-20(17,18)9-5-7-11(12,13)14/h15H,2-9H2,1H3
InChIKeyJASNKRFWUVIHIJ-UHFFFAOYSA-N
XLogP1.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
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

2-(Butylsulfonylamino)-6,6,6-trifluorohexanoic acid
CID 88045967
Ethyl 7-[(5-acetyloxy-10,10,10-trifluorodecyl)sulfonylamino]heptanoate
CID 88805492
Methyl 6-(trifluoromethylsulfonylamino)hexanoate
CID 43624190
Methyl 6-(difluoromethylsulfonylamino)hexanoate
CID 43624195
Methyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate
CID 79041082
6-(4,4,4-Trifluorobutylsulfonylamino)hexanoic acid
CID 83067724
7-(4,4,4-Trifluorobutylsulfonylamino)heptanoic acid
CID 83067876
2-(4,4,4-Trifluorobutylsulfonylamino)hexanoic acid
CID 83068471
Methyl 2-(4,4,4-trifluorobutylsulfamoyl)cyclopentane-1-carboxylate
CID 103343292
Methyl 2-(5,5,5-trifluoropentylsulfamoyl)cyclopentane-1-carboxylate
CID 103343293
Methyl 4-(5,5,5-trifluoropentylsulfamoyl)butanoate
CID 113320205
(2S)-2-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
CID 113597239

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate?
The IUPAC name of methyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate (CID 83058242) is methyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate.
What is the SMILES notation for methyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate?
The canonical SMILES for methyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate is COC(=O)CCCCCNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of methyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate?
The InChIKey is JASNKRFWUVIHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO4S/c1-19-10(16)6-3-2-4-8-15-20(17,18)9-5-7-11(12,13)14/h15H,2-9H2,1H3.
What are the key properties of methyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate?
methyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate has a molecular weight of 319.35 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate is sourced from PubChem (CID 83058242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).