methyl 2-bromo-5-sulfamoylbenzoate

C8H8BrNO4S — CID 43828340

IUPACmethyl 2-bromo-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1Br
InChIInChI=1S/C8H8BrNO4S/c1-14-8(11)6-4-5(15(10,12)13)2-3-7(6)9/h2-4H,1H3,(H2,10,12,13)
InChIKeyIQWBSPAOUYKERV-UHFFFAOYSA-N
MW294.13 g/mol
LogP0.88
Rot. Bonds2

About methyl 2-bromo-5-sulfamoylbenzoate

methyl 2-bromo-5-sulfamoylbenzoate (PubChem CID 43828340) has the molecular formula C8H8BrNO4S and a molecular weight of 294.13 g/mol. Its IUPAC name is methyl 2-bromo-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-sulfamoylbenzoate
PubChem CID43828340
Molecular FormulaC8H8BrNO4S
Molecular Weight294.13 g/mol
Exact Mass292.94
IUPAC Namemethyl 2-bromo-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1Br
InChIInChI=1S/C8H8BrNO4S/c1-14-8(11)6-4-5(15(10,12)13)2-3-7(6)9/h2-4H,1H3,(H2,10,12,13)
InChIKeyIQWBSPAOUYKERV-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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Related Compounds

ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480
butyl 2-bromo-5-sulfamoylbenzoate
CID 60730717
methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
CID 47131741
methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate
CID 167928864
2-bromo-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 31540706
methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate
CID 47066316
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 8638497
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 8638501
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 55423908
methyl 2-bromo-5-methylbenzoate
CID 15110996
2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate
CID 103714125

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-sulfamoylbenzoate?
The IUPAC name of methyl 2-bromo-5-sulfamoylbenzoate (CID 43828340) is methyl 2-bromo-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 2-bromo-5-sulfamoylbenzoate?
The canonical SMILES for methyl 2-bromo-5-sulfamoylbenzoate is COC(=O)c1cc(S(N)(=O)=O)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-sulfamoylbenzoate?
The InChIKey is IQWBSPAOUYKERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO4S/c1-14-8(11)6-4-5(15(10,12)13)2-3-7(6)9/h2-4H,1H3,(H2,10,12,13).
What are the key properties of methyl 2-bromo-5-sulfamoylbenzoate?
methyl 2-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 2-bromo-5-sulfamoylbenzoate is sourced from PubChem (CID 43828340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).