methyl 3-(4-sulfamoylphenyl)benzoate

C14H13NO4S — CID 127025292

IUPACmethyl 3-(4-sulfamoylphenyl)benzoate
SMILESCOC(=O)c1cccc(-c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C14H13NO4S/c1-19-14(16)12-4-2-3-11(9-12)10-5-7-13(8-6-10)20(15,17)18/h2-9H,1H3,(H2,15,17,18)
InChIKeyTUJHMQXKPBPYKU-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.79
Rot. Bonds3

About methyl 3-(4-sulfamoylphenyl)benzoate

methyl 3-(4-sulfamoylphenyl)benzoate (PubChem CID 127025292) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is methyl 3-(4-sulfamoylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-sulfamoylphenyl)benzoate
PubChem CID127025292
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Namemethyl 3-(4-sulfamoylphenyl)benzoate
SMILESCOC(=O)c1cccc(-c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C14H13NO4S/c1-19-14(16)12-4-2-3-11(9-12)10-5-7-13(8-6-10)20(15,17)18/h2-9H,1H3,(H2,15,17,18)
InChIKeyTUJHMQXKPBPYKU-UHFFFAOYSA-N
XLogP1.79
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-sulfamoylphenyl)benzoate?
The IUPAC name of methyl 3-(4-sulfamoylphenyl)benzoate (CID 127025292) is methyl 3-(4-sulfamoylphenyl)benzoate.
What is the SMILES notation for methyl 3-(4-sulfamoylphenyl)benzoate?
The canonical SMILES for methyl 3-(4-sulfamoylphenyl)benzoate is COC(=O)c1cccc(-c2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of methyl 3-(4-sulfamoylphenyl)benzoate?
The InChIKey is TUJHMQXKPBPYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-19-14(16)12-4-2-3-11(9-12)10-5-7-13(8-6-10)20(15,17)18/h2-9H,1H3,(H2,15,17,18).
What are the key properties of methyl 3-(4-sulfamoylphenyl)benzoate?
methyl 3-(4-sulfamoylphenyl)benzoate has a molecular weight of 291.33 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-sulfamoylphenyl)benzoate is sourced from PubChem (CID 127025292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).