methyl 3-bromo-5-sulfamoylbenzoate

C8H8BrNO4S — CID 63839508

IUPACmethyl 3-bromo-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(Br)cc(S(N)(=O)=O)c1
InChIInChI=1S/C8H8BrNO4S/c1-14-8(11)5-2-6(9)4-7(3-5)15(10,12)13/h2-4H,1H3,(H2,10,12,13)
InChIKeyFZNAQWBSGZYMQM-UHFFFAOYSA-N
MW294.13 g/mol
LogP0.88
Rot. Bonds2

About methyl 3-bromo-5-sulfamoylbenzoate

methyl 3-bromo-5-sulfamoylbenzoate (PubChem CID 63839508) has the molecular formula C8H8BrNO4S and a molecular weight of 294.13 g/mol. Its IUPAC name is methyl 3-bromo-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-sulfamoylbenzoate
PubChem CID63839508
Molecular FormulaC8H8BrNO4S
Molecular Weight294.13 g/mol
Exact Mass292.94
IUPAC Namemethyl 3-bromo-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(Br)cc(S(N)(=O)=O)c1
InChIInChI=1S/C8H8BrNO4S/c1-14-8(11)5-2-6(9)4-7(3-5)15(10,12)13/h2-4H,1H3,(H2,10,12,13)
InChIKeyFZNAQWBSGZYMQM-UHFFFAOYSA-N
XLogP0.88
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-sulfamoylbenzoate?
The IUPAC name of methyl 3-bromo-5-sulfamoylbenzoate (CID 63839508) is methyl 3-bromo-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 3-bromo-5-sulfamoylbenzoate?
The canonical SMILES for methyl 3-bromo-5-sulfamoylbenzoate is COC(=O)c1cc(Br)cc(S(N)(=O)=O)c1.
What is the InChIKey of methyl 3-bromo-5-sulfamoylbenzoate?
The InChIKey is FZNAQWBSGZYMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO4S/c1-14-8(11)5-2-6(9)4-7(3-5)15(10,12)13/h2-4H,1H3,(H2,10,12,13).
What are the key properties of methyl 3-bromo-5-sulfamoylbenzoate?
methyl 3-bromo-5-sulfamoylbenzoate has a molecular weight of 294.13 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-sulfamoylbenzoate is sourced from PubChem (CID 63839508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).