methyl 4-(trifluoromethylsulfonylamino)butanoate chloride

C6H10ClF3NO4S- — CID 157091886

IUPACmethyl 4-(trifluoromethylsulfonylamino)butanoate chloride
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/p-1
InChIKeyAETJFFYLEHITPZ-UHFFFAOYSA-M
MW284.66 g/mol
LogP-2.62
Rot. Bonds5

About methyl 4-(trifluoromethylsulfonylamino)butanoate chloride

methyl 4-(trifluoromethylsulfonylamino)butanoate chloride (PubChem CID 157091886) has the molecular formula C6H10ClF3NO4S- and a molecular weight of 284.66 g/mol. Its IUPAC name is methyl 4-(trifluoromethylsulfonylamino)butanoate chloride.

Molecular Properties

Compound Namemethyl 4-(trifluoromethylsulfonylamino)butanoate chloride
PubChem CID157091886
Molecular FormulaC6H10ClF3NO4S-
Molecular Weight284.66 g/mol
Exact Mass284.00
IUPAC Namemethyl 4-(trifluoromethylsulfonylamino)butanoate chloride
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/p-1
InChIKeyAETJFFYLEHITPZ-UHFFFAOYSA-M
XLogP-2.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.66
LogP ≤ 5-2.62
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

2,2,2-trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid
CID 87783255
methyl 4-(chloromethylsulfonylamino)butanoate
CID 63664972
methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate
CID 114811435
methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734856
methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate
CID 61460318
methyl 3-(trifluoromethylsulfonyl)propanoate
CID 122163754
methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate
CID 54951863
methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate
CID 55208594
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl hexanedioate;stannane
CID 173290076
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl hexanedioate;λ2-stannane
CID 173290075

Frequently Asked Questions

What is the IUPAC name of methyl 4-(trifluoromethylsulfonylamino)butanoate chloride?
The IUPAC name of methyl 4-(trifluoromethylsulfonylamino)butanoate chloride (CID 157091886) is methyl 4-(trifluoromethylsulfonylamino)butanoate chloride.
What is the SMILES notation for methyl 4-(trifluoromethylsulfonylamino)butanoate chloride?
The canonical SMILES for methyl 4-(trifluoromethylsulfonylamino)butanoate chloride is COC(=O)CCCNS(=O)(=O)C(F)(F)F.[Cl-].
What is the InChIKey of methyl 4-(trifluoromethylsulfonylamino)butanoate chloride?
The InChIKey is AETJFFYLEHITPZ-UHFFFAOYSA-M. 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/p-1.
What are the key properties of methyl 4-(trifluoromethylsulfonylamino)butanoate chloride?
methyl 4-(trifluoromethylsulfonylamino)butanoate chloride has a molecular weight of 284.66 g/mol, XLogP of -2.62, 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 chloride is sourced from PubChem (CID 157091886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).