methyl 4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]butanoate

C8H15F2NO5S — CID 103836881

IUPACmethyl 4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCC(O)C(F)F
InChIInChI=1S/C8H15F2NO5S/c1-16-7(13)3-2-4-17(14,15)11-5-6(12)8(9)10/h6,8,11-12H,2-5H2,1H3
InChIKeyZLQSRXHNHVIYHD-UHFFFAOYSA-N
MW275.27 g/mol
LogP-0.51
Rot. Bonds8

About methyl 4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]butanoate

methyl 4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]butanoate (PubChem CID 103836881) has the molecular formula C8H15F2NO5S and a molecular weight of 275.27 g/mol. Its IUPAC name is methyl 4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]butanoate
PubChem CID103836881
Molecular FormulaC8H15F2NO5S
Molecular Weight275.27 g/mol
Exact Mass275.06
IUPAC Namemethyl 4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCC(O)C(F)F
InChIInChI=1S/C8H15F2NO5S/c1-16-7(13)3-2-4-17(14,15)11-5-6(12)8(9)10/h6,8,11-12H,2-5H2,1H3
InChIKeyZLQSRXHNHVIYHD-UHFFFAOYSA-N
XLogP-0.51
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate
CID 55259913
Methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate
CID 63226126
4-[2-(2,2,2-Trifluoroethoxy)ethylsulfamoyl]butanoic acid
CID 63826798
Methyl 4-(2,2-difluoroethylsulfamoyl)butanoate
CID 79091133
3-Hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
CID 83067949
Methyl 4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]butanoate
CID 103081882
Ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate
CID 103833976
Methyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate
CID 103834044
Ethyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate
CID 103834077
Methyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]acetate
CID 103836842
Ethyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]acetate
CID 103836879
Methyl 2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoate
CID 103946941

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]butanoate (CID 103836881) is methyl 4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)NCC(O)C(F)F.
What is the InChIKey of methyl 4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]butanoate?
The InChIKey is ZLQSRXHNHVIYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO5S/c1-16-7(13)3-2-4-17(14,15)11-5-6(12)8(9)10/h6,8,11-12H,2-5H2,1H3.
What are the key properties of methyl 4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]butanoate?
methyl 4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]butanoate has a molecular weight of 275.27 g/mol, XLogP of -0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]butanoate is sourced from PubChem (CID 103836881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).