methyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate

C11H12F3NO5S — CID 81198714

IUPACmethyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C11H12F3NO5S/c1-20-10(17)4-5-21(18,19)15-8-6-7(11(12,13)14)2-3-9(8)16/h2-3,6,15-16H,4-5H2,1H3
InChIKeyXCASQYPCDFNYFH-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.72
Rot. Bonds5

About methyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate

methyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate (PubChem CID 81198714) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is methyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate
PubChem CID81198714
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Namemethyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C11H12F3NO5S/c1-20-10(17)4-5-21(18,19)15-8-6-7(11(12,13)14)2-3-9(8)16/h2-3,6,15-16H,4-5H2,1H3
InChIKeyXCASQYPCDFNYFH-UHFFFAOYSA-N
XLogP1.72
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-methylpropane-1-sulfonamide
CID 79041071
methyl 3-[(4-fluoro-2-hydroxyphenyl)sulfamoyl]propanoate
CID 63675600
4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
CID 107264897
methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 82550609
methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate
CID 61460357
methyl 3-[(2-aminophenyl)sulfamoyl]propanoate
CID 54952280
methyl 3-[(2-bromophenyl)sulfamoyl]propanoate
CID 60675405
methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate
CID 171254727
methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]propanoate
CID 60675493
methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate
CID 61061576
ethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate
CID 61457117
methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate
CID 102695904

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate?
The IUPAC name of methyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate (CID 81198714) is methyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate?
The canonical SMILES for methyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate is COC(=O)CCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1O.
What is the InChIKey of methyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate?
The InChIKey is XCASQYPCDFNYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c1-20-10(17)4-5-21(18,19)15-8-6-7(11(12,13)14)2-3-9(8)16/h2-3,6,15-16H,4-5H2,1H3.
What are the key properties of methyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate?
methyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate has a molecular weight of 327.28 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate is sourced from PubChem (CID 81198714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).