methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate

C12H17NO5S — CID 106954607

IUPACmethyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Nc1cc(C)c(O)cc1C
InChIInChI=1S/C12H17NO5S/c1-7-6-11(14)8(2)5-10(7)13-19(16,17)9(3)12(15)18-4/h5-6,9,13-14H,1-4H3
InChIKeyPHZSHHMTVAHJPX-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.31
Rot. Bonds4

About methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate

methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate (PubChem CID 106954607) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate
PubChem CID106954607
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Nc1cc(C)c(O)cc1C
InChIInChI=1S/C12H17NO5S/c1-7-6-11(14)8(2)5-10(7)13-19(16,17)9(3)12(15)18-4/h5-6,9,13-14H,1-4H3
InChIKeyPHZSHHMTVAHJPX-UHFFFAOYSA-N
XLogP1.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate?
The IUPAC name of methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate (CID 106954607) is methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate.
What is the SMILES notation for methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate?
The canonical SMILES for methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate is COC(=O)C(C)S(=O)(=O)Nc1cc(C)c(O)cc1C.
What is the InChIKey of methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate?
The InChIKey is PHZSHHMTVAHJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-7-6-11(14)8(2)5-10(7)13-19(16,17)9(3)12(15)18-4/h5-6,9,13-14H,1-4H3.
What are the key properties of methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate?
methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate has a molecular weight of 287.34 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxy-2,5-dimethylphenyl)sulfamoyl]propanoate is sourced from PubChem (CID 106954607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).