2-methoxyethyl 3-bromo-5-sulfamoylbenzoate

C10H12BrNO5S — CID 65380862

IUPAC2-methoxyethyl 3-bromo-5-sulfamoylbenzoate
SMILESCOCCOC(=O)c1cc(Br)cc(S(N)(=O)=O)c1
InChIInChI=1S/C10H12BrNO5S/c1-16-2-3-17-10(13)7-4-8(11)6-9(5-7)18(12,14)15/h4-6H,2-3H2,1H3,(H2,12,14,15)
InChIKeyYJFSXPRICVMATM-UHFFFAOYSA-N
MW338.18 g/mol
LogP0.90
Rot. Bonds5

About 2-methoxyethyl 3-bromo-5-sulfamoylbenzoate

2-methoxyethyl 3-bromo-5-sulfamoylbenzoate (PubChem CID 65380862) has the molecular formula C10H12BrNO5S and a molecular weight of 338.18 g/mol. Its IUPAC name is 2-methoxyethyl 3-bromo-5-sulfamoylbenzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-bromo-5-sulfamoylbenzoate
PubChem CID65380862
Molecular FormulaC10H12BrNO5S
Molecular Weight338.18 g/mol
Exact Mass336.96
IUPAC Name2-methoxyethyl 3-bromo-5-sulfamoylbenzoate
SMILESCOCCOC(=O)c1cc(Br)cc(S(N)(=O)=O)c1
InChIInChI=1S/C10H12BrNO5S/c1-16-2-3-17-10(13)7-4-8(11)6-9(5-7)18(12,14)15/h4-6H,2-3H2,1H3,(H2,12,14,15)
InChIKeyYJFSXPRICVMATM-UHFFFAOYSA-N
XLogP0.90
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methoxypropyl 3-bromo-5-sulfamoylbenzoate
CID 65381235
2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate
CID 104567910
3-bromo-N-ethyl-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 65386871
2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate
CID 65373572
4-methoxybutyl 3-amino-5-bromobenzoate
CID 113437101
3-bromo-N-(2-methylpropyl)-5-sulfamoylbenzamide
CID 65375571
3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate
CID 65380854
2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65375465
2-butoxyethyl 3-chloro-5-sulfamoylbenzoate
CID 65380469
3-bromo-N-(2-ethoxyethyl)-N-methyl-5-sulfamoylbenzamide
CID 81074001
3-bromo-N-(2-methylprop-2-enyl)-5-sulfamoylbenzamide
CID 114618251
2-ethoxyethyl 3-sulfamoylbenzoate
CID 60642833

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-bromo-5-sulfamoylbenzoate?
The IUPAC name of 2-methoxyethyl 3-bromo-5-sulfamoylbenzoate (CID 65380862) is 2-methoxyethyl 3-bromo-5-sulfamoylbenzoate.
What is the SMILES notation for 2-methoxyethyl 3-bromo-5-sulfamoylbenzoate?
The canonical SMILES for 2-methoxyethyl 3-bromo-5-sulfamoylbenzoate is COCCOC(=O)c1cc(Br)cc(S(N)(=O)=O)c1.
What is the InChIKey of 2-methoxyethyl 3-bromo-5-sulfamoylbenzoate?
The InChIKey is YJFSXPRICVMATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO5S/c1-16-2-3-17-10(13)7-4-8(11)6-9(5-7)18(12,14)15/h4-6H,2-3H2,1H3,(H2,12,14,15).
What are the key properties of 2-methoxyethyl 3-bromo-5-sulfamoylbenzoate?
2-methoxyethyl 3-bromo-5-sulfamoylbenzoate has a molecular weight of 338.18 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-bromo-5-sulfamoylbenzoate is sourced from PubChem (CID 65380862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).