methyl 4-[2,2-difluoroethyl(methyl)sulfamoyl]butanoate

C8H15F2NO4S — CID 115634596

IUPACmethyl 4-[2,2-difluoroethyl(methyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(C)CC(F)F
InChIInChI=1S/C8H15F2NO4S/c1-11(6-7(9)10)16(13,14)5-3-4-8(12)15-2/h7H,3-6H2,1-2H3
InChIKeyQXYIXQOTQQKYHF-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.47
Rot. Bonds7

About methyl 4-[2,2-difluoroethyl(methyl)sulfamoyl]butanoate

methyl 4-[2,2-difluoroethyl(methyl)sulfamoyl]butanoate (PubChem CID 115634596) has the molecular formula C8H15F2NO4S and a molecular weight of 259.27 g/mol. Its IUPAC name is methyl 4-[2,2-difluoroethyl(methyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2,2-difluoroethyl(methyl)sulfamoyl]butanoate
PubChem CID115634596
Molecular FormulaC8H15F2NO4S
Molecular Weight259.27 g/mol
Exact Mass259.07
IUPAC Namemethyl 4-[2,2-difluoroethyl(methyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(C)CC(F)F
InChIInChI=1S/C8H15F2NO4S/c1-11(6-7(9)10)16(13,14)5-3-4-8(12)15-2/h7H,3-6H2,1-2H3
InChIKeyQXYIXQOTQQKYHF-UHFFFAOYSA-N
XLogP0.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,2-difluoroethyl(methyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[2,2-difluoroethyl(methyl)sulfamoyl]butanoate (CID 115634596) is methyl 4-[2,2-difluoroethyl(methyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[2,2-difluoroethyl(methyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[2,2-difluoroethyl(methyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)N(C)CC(F)F.
What is the InChIKey of methyl 4-[2,2-difluoroethyl(methyl)sulfamoyl]butanoate?
The InChIKey is QXYIXQOTQQKYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO4S/c1-11(6-7(9)10)16(13,14)5-3-4-8(12)15-2/h7H,3-6H2,1-2H3.
What are the key properties of methyl 4-[2,2-difluoroethyl(methyl)sulfamoyl]butanoate?
methyl 4-[2,2-difluoroethyl(methyl)sulfamoyl]butanoate has a molecular weight of 259.27 g/mol, XLogP of 0.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,2-difluoroethyl(methyl)sulfamoyl]butanoate is sourced from PubChem (CID 115634596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).