methyl 6-(trifluoromethylsulfonylamino)hexanoate

C8H14F3NO4S — CID 43624190

IUPACmethyl 6-(trifluoromethylsulfonylamino)hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-16-7(13)5-3-2-4-6-12-17(14,15)8(9,10)11/h12H,2-6H2,1H3
InChIKeyNQEOUUMNEMEKNO-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.16
Rot. Bonds7

About methyl 6-(trifluoromethylsulfonylamino)hexanoate

methyl 6-(trifluoromethylsulfonylamino)hexanoate (PubChem CID 43624190) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is methyl 6-(trifluoromethylsulfonylamino)hexanoate.

Molecular Properties

Compound Namemethyl 6-(trifluoromethylsulfonylamino)hexanoate
PubChem CID43624190
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Namemethyl 6-(trifluoromethylsulfonylamino)hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-16-7(13)5-3-2-4-6-12-17(14,15)8(9,10)11/h12H,2-6H2,1H3
InChIKeyNQEOUUMNEMEKNO-UHFFFAOYSA-N
XLogP1.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.16
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

6-(Trifluoromethylsulfonylamino)hexanoic acid
CID 43361180
5-(Trifluoromethylsulfonylamino)pentanoic acid ethyl ester
CID 11196671
6-(Difluoromethylsulfonylamino)hexanoic acid
CID 28606639
Methyl 6-(difluoromethylsulfonylamino)hexanoate
CID 43624195
Methyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate
CID 83058242
Methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate
CID 114811435
6-(Methanesulfonamido)hexanoate
CID 7129550
Methyl 6-(methanesulfonamido)hexanoate
CID 7996494
Methyl 6-(tert-butylsulfonylamino)hexanoate
CID 63688072

Frequently Asked Questions

What is the IUPAC name of methyl 6-(trifluoromethylsulfonylamino)hexanoate?
The IUPAC name of methyl 6-(trifluoromethylsulfonylamino)hexanoate (CID 43624190) is methyl 6-(trifluoromethylsulfonylamino)hexanoate.
What is the SMILES notation for methyl 6-(trifluoromethylsulfonylamino)hexanoate?
The canonical SMILES for methyl 6-(trifluoromethylsulfonylamino)hexanoate is COC(=O)CCCCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 6-(trifluoromethylsulfonylamino)hexanoate?
The InChIKey is NQEOUUMNEMEKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-16-7(13)5-3-2-4-6-12-17(14,15)8(9,10)11/h12H,2-6H2,1H3.
What are the key properties of methyl 6-(trifluoromethylsulfonylamino)hexanoate?
methyl 6-(trifluoromethylsulfonylamino)hexanoate has a molecular weight of 277.26 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(trifluoromethylsulfonylamino)hexanoate is sourced from PubChem (CID 43624190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).