methyl 4-(trifluoromethylsulfonylamino)butanoate;hydrochloride

C6H11ClF3NO4S — CID 171929667

IUPACmethyl 4-(trifluoromethylsulfonylamino)butanoate;hydrochloride
SMILESCOC(=O)CCCNS(=O)(=O)C(F)(F)F.Cl
InChIInChI=1S/C6H10F3NO4S.ClH/c1-14-5(11)3-2-4-10-15(12,13)6(7,8)9;/h10H,2-4H2,1H3;1H
InChIKeyAETJFFYLEHITPZ-UHFFFAOYSA-N
MW285.67 g/mol
LogP0.80
Rot. Bonds5

About methyl 4-(trifluoromethylsulfonylamino)butanoate;hydrochloride

methyl 4-(trifluoromethylsulfonylamino)butanoate;hydrochloride (PubChem CID 171929667) has the molecular formula C6H11ClF3NO4S and a molecular weight of 285.67 g/mol. Its IUPAC name is methyl 4-(trifluoromethylsulfonylamino)butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(trifluoromethylsulfonylamino)butanoate;hydrochloride
PubChem CID171929667
Molecular FormulaC6H11ClF3NO4S
Molecular Weight285.67 g/mol
Exact Mass285.00
IUPAC Namemethyl 4-(trifluoromethylsulfonylamino)butanoate;hydrochloride
SMILESCOC(=O)CCCNS(=O)(=O)C(F)(F)F.Cl
InChIInChI=1S/C6H10F3NO4S.ClH/c1-14-5(11)3-2-4-10-15(12,13)6(7,8)9;/h10H,2-4H2,1H3;1H
InChIKeyAETJFFYLEHITPZ-UHFFFAOYSA-N
XLogP0.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.67
LogP ≤ 50.80
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-(Trifluoromethylsulfonylamino)butanoic acid
CID 21886430
4-Trifluoromethanesulfonylamino-butyric acid methyl ester
CID 86601182
(2,2,2-Trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate
CID 87783256
Ethyl 4-(difluoromethylsulfonylamino)butanoate
CID 62732940
Ethyl 4-(trifluoromethylsulfonylamino)butanoate
CID 64580117
Methyl 4-(trifluoromethylsulfonylamino)butanoate;chloride
CID 157091886
Methyl 4-(methanesulfonamido)butanoate
CID 60650290
Methyl 4-(chloromethylsulfonylamino)butanoate
CID 63664972

Frequently Asked Questions

What is the IUPAC name of methyl 4-(trifluoromethylsulfonylamino)butanoate;hydrochloride?
The IUPAC name of methyl 4-(trifluoromethylsulfonylamino)butanoate;hydrochloride (CID 171929667) is methyl 4-(trifluoromethylsulfonylamino)butanoate;hydrochloride.
What is the SMILES notation for methyl 4-(trifluoromethylsulfonylamino)butanoate;hydrochloride?
The canonical SMILES for methyl 4-(trifluoromethylsulfonylamino)butanoate;hydrochloride is COC(=O)CCCNS(=O)(=O)C(F)(F)F.Cl.
What is the InChIKey of methyl 4-(trifluoromethylsulfonylamino)butanoate;hydrochloride?
The InChIKey is AETJFFYLEHITPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO4S.ClH/c1-14-5(11)3-2-4-10-15(12,13)6(7,8)9;/h10H,2-4H2,1H3;1H.
What are the key properties of methyl 4-(trifluoromethylsulfonylamino)butanoate;hydrochloride?
methyl 4-(trifluoromethylsulfonylamino)butanoate;hydrochloride has a molecular weight of 285.67 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(trifluoromethylsulfonylamino)butanoate;hydrochloride is sourced from PubChem (CID 171929667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).