ethyl 3-bromo-2-sulfamoylbenzoate

C9H10BrNO4S — CID 18434647

IUPACethyl 3-bromo-2-sulfamoylbenzoate
SMILESCCOC(=O)c1cccc(Br)c1S(N)(=O)=O
InChIInChI=1S/C9H10BrNO4S/c1-2-15-9(12)6-4-3-5-7(10)8(6)16(11,13)14/h3-5H,2H2,1H3,(H2,11,13,14)
InChIKeyDEDWPNLVNSRJFK-UHFFFAOYSA-N
MW308.15 g/mol
LogP1.27
Rot. Bonds3

About ethyl 3-bromo-2-sulfamoylbenzoate

ethyl 3-bromo-2-sulfamoylbenzoate (PubChem CID 18434647) has the molecular formula C9H10BrNO4S and a molecular weight of 308.15 g/mol. Its IUPAC name is ethyl 3-bromo-2-sulfamoylbenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-2-sulfamoylbenzoate
PubChem CID18434647
Molecular FormulaC9H10BrNO4S
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Nameethyl 3-bromo-2-sulfamoylbenzoate
SMILESCCOC(=O)c1cccc(Br)c1S(N)(=O)=O
InChIInChI=1S/C9H10BrNO4S/c1-2-15-9(12)6-4-3-5-7(10)8(6)16(11,13)14/h3-5H,2H2,1H3,(H2,11,13,14)
InChIKeyDEDWPNLVNSRJFK-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 3-chloro-2-chlorosulfonylbenzoate
CID 18434594
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
ethyl 2-chlorosulfonyl-3-methoxybenzoate
CID 18434753
ethyl 3-amino-2-(2,6-dibromoanilino)benzoate
CID 107602732
ethyl 2-bromo-3-methylsulfanylbenzoate
CID 91880914
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 2-sulfamoyl-1H-benzimidazole-4-carboxylate
CID 18354850
ethyl 8-bromo-2-oxochromene-3-carboxylate
CID 118281896
ethyl 3-amino-2-(2-bromophenoxy)benzoate
CID 115935679
ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate
CID 115935990
ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate
CID 18434803

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-sulfamoylbenzoate?
The IUPAC name of ethyl 3-bromo-2-sulfamoylbenzoate (CID 18434647) is ethyl 3-bromo-2-sulfamoylbenzoate.
What is the SMILES notation for ethyl 3-bromo-2-sulfamoylbenzoate?
The canonical SMILES for ethyl 3-bromo-2-sulfamoylbenzoate is CCOC(=O)c1cccc(Br)c1S(N)(=O)=O.
What is the InChIKey of ethyl 3-bromo-2-sulfamoylbenzoate?
The InChIKey is DEDWPNLVNSRJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4S/c1-2-15-9(12)6-4-3-5-7(10)8(6)16(11,13)14/h3-5H,2H2,1H3,(H2,11,13,14).
What are the key properties of ethyl 3-bromo-2-sulfamoylbenzoate?
ethyl 3-bromo-2-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 3-bromo-2-sulfamoylbenzoate is sourced from PubChem (CID 18434647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).