methyl 3-(difluoromethylsulfonylamino)-2-hydroxypropanoate

C5H9F2NO5S — CID 103946896

IUPACmethyl 3-(difluoromethylsulfonylamino)-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNS(=O)(=O)C(F)F
InChIInChI=1S/C5H9F2NO5S/c1-13-4(10)3(9)2-8-14(11,12)5(6)7/h3,5,8-9H,2H2,1H3
InChIKeyNTYCKKCWXDKIKF-UHFFFAOYSA-N
MW233.19 g/mol
LogP-1.34
Rot. Bonds5

About methyl 3-(difluoromethylsulfonylamino)-2-hydroxypropanoate

methyl 3-(difluoromethylsulfonylamino)-2-hydroxypropanoate (PubChem CID 103946896) has the molecular formula C5H9F2NO5S and a molecular weight of 233.19 g/mol. Its IUPAC name is methyl 3-(difluoromethylsulfonylamino)-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(difluoromethylsulfonylamino)-2-hydroxypropanoate
PubChem CID103946896
Molecular FormulaC5H9F2NO5S
Molecular Weight233.19 g/mol
Exact Mass233.02
IUPAC Namemethyl 3-(difluoromethylsulfonylamino)-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNS(=O)(=O)C(F)F
InChIInChI=1S/C5H9F2NO5S/c1-13-4(10)3(9)2-8-14(11,12)5(6)7/h3,5,8-9H,2H2,1H3
InChIKeyNTYCKKCWXDKIKF-UHFFFAOYSA-N
XLogP-1.34
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethylsulfonylamino)-2-hydroxypropanoate?
The IUPAC name of methyl 3-(difluoromethylsulfonylamino)-2-hydroxypropanoate (CID 103946896) is methyl 3-(difluoromethylsulfonylamino)-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-(difluoromethylsulfonylamino)-2-hydroxypropanoate?
The canonical SMILES for methyl 3-(difluoromethylsulfonylamino)-2-hydroxypropanoate is COC(=O)C(O)CNS(=O)(=O)C(F)F.
What is the InChIKey of methyl 3-(difluoromethylsulfonylamino)-2-hydroxypropanoate?
The InChIKey is NTYCKKCWXDKIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO5S/c1-13-4(10)3(9)2-8-14(11,12)5(6)7/h3,5,8-9H,2H2,1H3.
What are the key properties of methyl 3-(difluoromethylsulfonylamino)-2-hydroxypropanoate?
methyl 3-(difluoromethylsulfonylamino)-2-hydroxypropanoate has a molecular weight of 233.19 g/mol, XLogP of -1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethylsulfonylamino)-2-hydroxypropanoate is sourced from PubChem (CID 103946896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).