methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate

C7H12F3NO4S — CID 61460318

IUPACmethyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-15-6(12)3-2-4-16(13,14)11-5-7(8,9)10/h11H,2-5H2,1H3
InChIKeyNNNXBWKDJNQHHZ-UHFFFAOYSA-N
MW263.24 g/mol
LogP0.42
Rot. Bonds6

About methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate

methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate (PubChem CID 61460318) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate
PubChem CID61460318
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Namemethyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-15-6(12)3-2-4-16(13,14)11-5-7(8,9)10/h11H,2-5H2,1H3
InChIKeyNNNXBWKDJNQHHZ-UHFFFAOYSA-N
XLogP0.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]butanoate
CID 115303566
3-hydroxy-4-[(4-methoxy-4-oxobutyl)sulfonylamino]-3-methylbutanoic acid
CID 66002556
methyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate
CID 104854823
methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate
CID 114811435
methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate
CID 54951863
methyl 4-(3-iodopropylsulfamoyl)butanoate
CID 106442100
methyl 4-(prop-2-enylsulfamoyl)butanoate
CID 61460361
methyl 4-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]butanoate
CID 54952641
methyl 4-(2,2-diethoxyethylsulfamoyl)butanoate
CID 79547273
methyl 4-(2,3-dihydroxypropylsulfamoyl)butanoate
CID 66177756
(2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid
CID 104935864
methyl 2-(2,2,2-trifluoroethylsulfamoylamino)acetate
CID 114811439

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate?
The IUPAC name of methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate (CID 61460318) is methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate.
What is the SMILES notation for methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate?
The canonical SMILES for methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate is COC(=O)CCCS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate?
The InChIKey is NNNXBWKDJNQHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-15-6(12)3-2-4-16(13,14)11-5-7(8,9)10/h11H,2-5H2,1H3.
What are the key properties of methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate?
methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate has a molecular weight of 263.24 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate is sourced from PubChem (CID 61460318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).