methyl 2-[2-(difluoromethylsulfonyl)anilino]-3-hydroxypropanoate

C11H13F2NO5S — CID 62004536

IUPACmethyl 2-[2-(difluoromethylsulfonyl)anilino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C11H13F2NO5S/c1-19-10(16)8(6-15)14-7-4-2-3-5-9(7)20(17,18)11(12)13/h2-5,8,11,14-15H,6H2,1H3
InChIKeyNTGNYSHKKBMSFN-UHFFFAOYSA-N
MW309.29 g/mol
LogP0.63
Rot. Bonds6

About methyl 2-[2-(difluoromethylsulfonyl)anilino]-3-hydroxypropanoate

methyl 2-[2-(difluoromethylsulfonyl)anilino]-3-hydroxypropanoate (PubChem CID 62004536) has the molecular formula C11H13F2NO5S and a molecular weight of 309.29 g/mol. Its IUPAC name is methyl 2-[2-(difluoromethylsulfonyl)anilino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(difluoromethylsulfonyl)anilino]-3-hydroxypropanoate
PubChem CID62004536
Molecular FormulaC11H13F2NO5S
Molecular Weight309.29 g/mol
Exact Mass309.05
IUPAC Namemethyl 2-[2-(difluoromethylsulfonyl)anilino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C11H13F2NO5S/c1-19-10(16)8(6-15)14-7-4-2-3-5-9(7)20(17,18)11(12)13/h2-5,8,11,14-15H,6H2,1H3
InChIKeyNTGNYSHKKBMSFN-UHFFFAOYSA-N
XLogP0.63
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-hydroxy-2-(3-methylsulfanylanilino)propanoic acid
CID 44576583
(2S)-3-hydroxy-2-(3-methylsulfinylanilino)propanoic acid
CID 44576584
(2R)-3-hydroxy-2-(3-methylsulfanylanilino)propanoic acid
CID 44576595
(2R)-3-hydroxy-2-(3-methylsulfinylanilino)propanoic acid
CID 44576596
4-(Methylsulfonyl)phenylserine
CID 53911049
(Methylsulfonylphenyl) serine
CID 129844050
2-[4-(Trifluoromethylsulfonyl)anilino]acetic acid
CID 21238934
ethyl (2R)-2-(N-fluorosulfonyl-4-methylsulfonylanilino)-3-hydroxypropanoate
CID 141510382
ethyl (2R)-2-[4-(fluorosulfonylmethylsulfonyl)anilino]-3-hydroxypropanoate
CID 141510384
methyl (3R)-4-hydroxy-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoate
CID 156314658
ethyl 2-(N-fluorosulfonyl-4-methylsulfonylanilino)-3-hydroxypropanoate
CID 174993339
fluorosulfonyl (2S)-3-hydroxy-2-(4-methylsulfonylanilino)propanoate
CID 176062484

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(difluoromethylsulfonyl)anilino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[2-(difluoromethylsulfonyl)anilino]-3-hydroxypropanoate (CID 62004536) is methyl 2-[2-(difluoromethylsulfonyl)anilino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[2-(difluoromethylsulfonyl)anilino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[2-(difluoromethylsulfonyl)anilino]-3-hydroxypropanoate is COC(=O)C(CO)Nc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of methyl 2-[2-(difluoromethylsulfonyl)anilino]-3-hydroxypropanoate?
The InChIKey is NTGNYSHKKBMSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO5S/c1-19-10(16)8(6-15)14-7-4-2-3-5-9(7)20(17,18)11(12)13/h2-5,8,11,14-15H,6H2,1H3.
What are the key properties of methyl 2-[2-(difluoromethylsulfonyl)anilino]-3-hydroxypropanoate?
methyl 2-[2-(difluoromethylsulfonyl)anilino]-3-hydroxypropanoate has a molecular weight of 309.29 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(difluoromethylsulfonyl)anilino]-3-hydroxypropanoate is sourced from PubChem (CID 62004536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).