formyl 2-methyl-4-sulfamoylbenzoate

C9H9NO5S — CID 155177337

IUPACformyl 2-methyl-4-sulfamoylbenzoate
SMILESCc1cc(S(N)(=O)=O)ccc1C(=O)OC=O
InChIInChI=1S/C9H9NO5S/c1-6-4-7(16(10,13)14)2-3-8(6)9(12)15-5-11/h2-5H,1H3,(H2,10,13,14)
InChIKeyKRWVZPSXFKXKFZ-UHFFFAOYSA-N
MW243.24 g/mol
LogP-0.04
Rot. Bonds3

About formyl 2-methyl-4-sulfamoylbenzoate

formyl 2-methyl-4-sulfamoylbenzoate (PubChem CID 155177337) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is formyl 2-methyl-4-sulfamoylbenzoate.

Molecular Properties

Compound Nameformyl 2-methyl-4-sulfamoylbenzoate
PubChem CID155177337
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Nameformyl 2-methyl-4-sulfamoylbenzoate
SMILESCc1cc(S(N)(=O)=O)ccc1C(=O)OC=O
InChIInChI=1S/C9H9NO5S/c1-6-4-7(16(10,13)14)2-3-8(6)9(12)15-5-11/h2-5H,1H3,(H2,10,13,14)
InChIKeyKRWVZPSXFKXKFZ-UHFFFAOYSA-N
XLogP-0.04
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-methylbenzenesulfonamide
CID 57108308
methyl 4-chlorosulfonyl-2-methylbenzoate
CID 54594899
N-(3-ethylpentan-3-yl)-2-methyl-4-sulfamoylbenzamide
CID 65042610
ethyl 2-hydroxy-5-sulfamoylbenzoate
CID 21312229
N-but-3-yn-2-yl-2-methyl-4-sulfamoylbenzamide
CID 114418677
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
methyl 4-[2-(ethylamino)ethylsulfamoyl]-2-methylbenzoate
CID 119973985
2-methyl-4-sulfamoyl-N-(3,3,3-trifluoropropyl)benzamide
CID 63228100
tert-butyl 2-amino-4-sulfamoylbenzoate
CID 66935050
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,4-dimethylbenzoate
CID 7796078
bis(2-methyl-4-methylsulfonylphenyl)methanone
CID 141299848

Frequently Asked Questions

What is the IUPAC name of formyl 2-methyl-4-sulfamoylbenzoate?
The IUPAC name of formyl 2-methyl-4-sulfamoylbenzoate (CID 155177337) is formyl 2-methyl-4-sulfamoylbenzoate.
What is the SMILES notation for formyl 2-methyl-4-sulfamoylbenzoate?
The canonical SMILES for formyl 2-methyl-4-sulfamoylbenzoate is Cc1cc(S(N)(=O)=O)ccc1C(=O)OC=O.
What is the InChIKey of formyl 2-methyl-4-sulfamoylbenzoate?
The InChIKey is KRWVZPSXFKXKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c1-6-4-7(16(10,13)14)2-3-8(6)9(12)15-5-11/h2-5H,1H3,(H2,10,13,14).
What are the key properties of formyl 2-methyl-4-sulfamoylbenzoate?
formyl 2-methyl-4-sulfamoylbenzoate has a molecular weight of 243.24 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 2-methyl-4-sulfamoylbenzoate is sourced from PubChem (CID 155177337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).