methyl 3-hydroxy-2-[2-(trifluoromethylsulfonyl)anilino]propanoate

C11H12F3NO5S — CID 62006800

IUPACmethyl 3-hydroxy-2-[2-(trifluoromethylsulfonyl)anilino]propanoate
SMILESCOC(=O)C(CO)Nc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12F3NO5S/c1-20-10(17)8(6-16)15-7-4-2-3-5-9(7)21(18,19)11(12,13)14/h2-5,8,15-16H,6H2,1H3
InChIKeyGBTDJBBXSPMBDN-UHFFFAOYSA-N
MW327.28 g/mol
LogP0.93
Rot. Bonds5

About methyl 3-hydroxy-2-[2-(trifluoromethylsulfonyl)anilino]propanoate

methyl 3-hydroxy-2-[2-(trifluoromethylsulfonyl)anilino]propanoate (PubChem CID 62006800) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[2-(trifluoromethylsulfonyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[2-(trifluoromethylsulfonyl)anilino]propanoate
PubChem CID62006800
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Namemethyl 3-hydroxy-2-[2-(trifluoromethylsulfonyl)anilino]propanoate
SMILESCOC(=O)C(CO)Nc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12F3NO5S/c1-20-10(17)8(6-16)15-7-4-2-3-5-9(7)21(18,19)11(12,13)14/h2-5,8,15-16H,6H2,1H3
InChIKeyGBTDJBBXSPMBDN-UHFFFAOYSA-N
XLogP0.93
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[2-(trifluoromethylsulfonyl)anilino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[2-(trifluoromethylsulfonyl)anilino]propanoate (CID 62006800) is methyl 3-hydroxy-2-[2-(trifluoromethylsulfonyl)anilino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[2-(trifluoromethylsulfonyl)anilino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[2-(trifluoromethylsulfonyl)anilino]propanoate is COC(=O)C(CO)Nc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 3-hydroxy-2-[2-(trifluoromethylsulfonyl)anilino]propanoate?
The InChIKey is GBTDJBBXSPMBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c1-20-10(17)8(6-16)15-7-4-2-3-5-9(7)21(18,19)11(12,13)14/h2-5,8,15-16H,6H2,1H3.
What are the key properties of methyl 3-hydroxy-2-[2-(trifluoromethylsulfonyl)anilino]propanoate?
methyl 3-hydroxy-2-[2-(trifluoromethylsulfonyl)anilino]propanoate has a molecular weight of 327.28 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[2-(trifluoromethylsulfonyl)anilino]propanoate is sourced from PubChem (CID 62006800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).