ethyl 2-bromo-5-sulfamoylbenzoate

C9H10BrNO4S — CID 43828339

IUPACethyl 2-bromo-5-sulfamoylbenzoate
SMILESCCOC(=O)c1cc(S(N)(=O)=O)ccc1Br
InChIInChI=1S/C9H10BrNO4S/c1-2-15-9(12)7-5-6(16(11,13)14)3-4-8(7)10/h3-5H,2H2,1H3,(H2,11,13,14)
InChIKeyZRZPZDYPTVNWIM-UHFFFAOYSA-N
MW308.15 g/mol
LogP1.27
Rot. Bonds3

About ethyl 2-bromo-5-sulfamoylbenzoate

ethyl 2-bromo-5-sulfamoylbenzoate (PubChem CID 43828339) has the molecular formula C9H10BrNO4S and a molecular weight of 308.15 g/mol. Its IUPAC name is ethyl 2-bromo-5-sulfamoylbenzoate.

Molecular Properties

Compound Nameethyl 2-bromo-5-sulfamoylbenzoate
PubChem CID43828339
Molecular FormulaC9H10BrNO4S
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Nameethyl 2-bromo-5-sulfamoylbenzoate
SMILESCCOC(=O)c1cc(S(N)(=O)=O)ccc1Br
InChIInChI=1S/C9H10BrNO4S/c1-2-15-9(12)7-5-6(16(11,13)14)3-4-8(7)10/h3-5H,2H2,1H3,(H2,11,13,14)
InChIKeyZRZPZDYPTVNWIM-UHFFFAOYSA-N
XLogP1.27
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-hydroxy-5-sulfamoylbenzoate
CID 21312229
butyl 2-bromo-5-sulfamoylbenzoate
CID 60730717
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
ethyl 2-bromo-5-ethylbenzoate
CID 91882232
2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate
CID 103714125
2-bromo-N,N-diethyl-5-sulfamoylbenzamide
CID 47101234
2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate
CID 106207160
[(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
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethyl 2,3-dimethyl-5-sulfamoylbenzoate
CID 63840159

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-sulfamoylbenzoate?
The IUPAC name of ethyl 2-bromo-5-sulfamoylbenzoate (CID 43828339) is ethyl 2-bromo-5-sulfamoylbenzoate.
What is the SMILES notation for ethyl 2-bromo-5-sulfamoylbenzoate?
The canonical SMILES for ethyl 2-bromo-5-sulfamoylbenzoate is CCOC(=O)c1cc(S(N)(=O)=O)ccc1Br.
What is the InChIKey of ethyl 2-bromo-5-sulfamoylbenzoate?
The InChIKey is ZRZPZDYPTVNWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4S/c1-2-15-9(12)7-5-6(16(11,13)14)3-4-8(7)10/h3-5H,2H2,1H3,(H2,11,13,14).
What are the key properties of ethyl 2-bromo-5-sulfamoylbenzoate?
ethyl 2-bromo-5-sulfamoylbenzoate has a molecular weight of 308.15 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-sulfamoylbenzoate is sourced from PubChem (CID 43828339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).