ethyl 5-iodo-2-sulfamoylbenzoate

C9H10INO4S — CID 19376834

IUPACethyl 5-iodo-2-sulfamoylbenzoate
SMILESCCOC(=O)c1cc(I)ccc1S(N)(=O)=O
InChIInChI=1S/C9H10INO4S/c1-2-15-9(12)7-5-6(10)3-4-8(7)16(11,13)14/h3-5H,2H2,1H3,(H2,11,13,14)
InChIKeyQJHVHKZNCDFKNE-UHFFFAOYSA-N
MW355.15 g/mol
LogP1.12
Rot. Bonds3

About ethyl 5-iodo-2-sulfamoylbenzoate

ethyl 5-iodo-2-sulfamoylbenzoate (PubChem CID 19376834) has the molecular formula C9H10INO4S and a molecular weight of 355.15 g/mol. Its IUPAC name is ethyl 5-iodo-2-sulfamoylbenzoate.

Molecular Properties

Compound Nameethyl 5-iodo-2-sulfamoylbenzoate
PubChem CID19376834
Molecular FormulaC9H10INO4S
Molecular Weight355.15 g/mol
Exact Mass354.94
IUPAC Nameethyl 5-iodo-2-sulfamoylbenzoate
SMILESCCOC(=O)c1cc(I)ccc1S(N)(=O)=O
InChIInChI=1S/C9H10INO4S/c1-2-15-9(12)7-5-6(10)3-4-8(7)16(11,13)14/h3-5H,2H2,1H3,(H2,11,13,14)
InChIKeyQJHVHKZNCDFKNE-UHFFFAOYSA-N
XLogP1.12
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-iodo-2-(trifluoromethyl)benzoate
CID 129319225
ethyl 4-hydrazinyl-2-sulfamoylbenzoate
CID 14837219
ethyl 5-chloro-2-methylsulfonylbenzoate
CID 82551225
ethyl 2,5-dibromo-3-sulfamoylbenzoate
CID 114375929
ethyl 2-(3-bromopropyl)-5-iodobenzoate
CID 134642746
ethyl 2-hydroxy-5-sulfamoylbenzoate
CID 21312229
ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate
CID 134644712
ethyl 2-(2-cyanoethyl)-5-iodobenzoate
CID 134642684
2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate
CID 23502266
ethyl 5-chloro-2-fluorosulfonylbenzoate
CID 165461101
ethyl 5-methyl-2-propan-2-ylsulfonylbenzoate
CID 82553325
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339

Frequently Asked Questions

What is the IUPAC name of ethyl 5-iodo-2-sulfamoylbenzoate?
The IUPAC name of ethyl 5-iodo-2-sulfamoylbenzoate (CID 19376834) is ethyl 5-iodo-2-sulfamoylbenzoate.
What is the SMILES notation for ethyl 5-iodo-2-sulfamoylbenzoate?
The canonical SMILES for ethyl 5-iodo-2-sulfamoylbenzoate is CCOC(=O)c1cc(I)ccc1S(N)(=O)=O.
What is the InChIKey of ethyl 5-iodo-2-sulfamoylbenzoate?
The InChIKey is QJHVHKZNCDFKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO4S/c1-2-15-9(12)7-5-6(10)3-4-8(7)16(11,13)14/h3-5H,2H2,1H3,(H2,11,13,14).
What are the key properties of ethyl 5-iodo-2-sulfamoylbenzoate?
ethyl 5-iodo-2-sulfamoylbenzoate has a molecular weight of 355.15 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-iodo-2-sulfamoylbenzoate is sourced from PubChem (CID 19376834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).