methyl 6-(difluoromethylsulfonylamino)hexanoate

C8H15F2NO4S — CID 43624195

IUPACmethyl 6-(difluoromethylsulfonylamino)hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)C(F)F
InChIInChI=1S/C8H15F2NO4S/c1-15-7(12)5-3-2-4-6-11-16(13,14)8(9)10/h8,11H,2-6H2,1H3
InChIKeyWVQJFCRBGUVBMR-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.86
Rot. Bonds8

About methyl 6-(difluoromethylsulfonylamino)hexanoate

methyl 6-(difluoromethylsulfonylamino)hexanoate (PubChem CID 43624195) has the molecular formula C8H15F2NO4S and a molecular weight of 259.27 g/mol. Its IUPAC name is methyl 6-(difluoromethylsulfonylamino)hexanoate.

Molecular Properties

Compound Namemethyl 6-(difluoromethylsulfonylamino)hexanoate
PubChem CID43624195
Molecular FormulaC8H15F2NO4S
Molecular Weight259.27 g/mol
Exact Mass259.07
IUPAC Namemethyl 6-(difluoromethylsulfonylamino)hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)C(F)F
InChIInChI=1S/C8H15F2NO4S/c1-15-7(12)5-3-2-4-6-11-16(13,14)8(9)10/h8,11H,2-6H2,1H3
InChIKeyWVQJFCRBGUVBMR-UHFFFAOYSA-N
XLogP0.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.86
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
7-(Difluoromethylsulfonylamino)heptanoic acid
CID 28606883
Methyl 6-(trifluoromethylsulfonylamino)hexanoate
CID 43624190
Methyl 6-(4,4,4-trifluorobutylsulfonylamino)hexanoate
CID 83058242
Methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate
CID 114811435
Methanesulfonic acid;methyl 6-aminohexanoate
CID 172698458
6-(Methanesulfonamido)hexanoate
CID 7129550
Methyl 6-(methanesulfonamido)hexanoate
CID 7996494
Methyl 6-(propylsulfonylamino)hexanoate
CID 43624192
Methyl 6-(butylsulfonylamino)hexanoate
CID 43624193

Frequently Asked Questions

What is the IUPAC name of methyl 6-(difluoromethylsulfonylamino)hexanoate?
The IUPAC name of methyl 6-(difluoromethylsulfonylamino)hexanoate (CID 43624195) is methyl 6-(difluoromethylsulfonylamino)hexanoate.
What is the SMILES notation for methyl 6-(difluoromethylsulfonylamino)hexanoate?
The canonical SMILES for methyl 6-(difluoromethylsulfonylamino)hexanoate is COC(=O)CCCCCNS(=O)(=O)C(F)F.
What is the InChIKey of methyl 6-(difluoromethylsulfonylamino)hexanoate?
The InChIKey is WVQJFCRBGUVBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO4S/c1-15-7(12)5-3-2-4-6-11-16(13,14)8(9)10/h8,11H,2-6H2,1H3.
What are the key properties of methyl 6-(difluoromethylsulfonylamino)hexanoate?
methyl 6-(difluoromethylsulfonylamino)hexanoate has a molecular weight of 259.27 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(difluoromethylsulfonylamino)hexanoate is sourced from PubChem (CID 43624195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).