dimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate

C11H9NO7S — CID 12802659

IUPACdimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N=C=O)c1
InChIInChI=1S/C11H9NO7S/c1-18-10(14)7-3-4-8(11(15)19-2)9(5-7)20(16,17)12-6-13/h3-5H,1-2H3
InChIKeyLMLFQCCJAPTXDR-UHFFFAOYSA-N
MW299.26 g/mol
LogP0.28
Rot. Bonds4

About dimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate

dimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate (PubChem CID 12802659) has the molecular formula C11H9NO7S and a molecular weight of 299.26 g/mol. Its IUPAC name is dimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate
PubChem CID12802659
Molecular FormulaC11H9NO7S
Molecular Weight299.26 g/mol
Exact Mass299.01
IUPAC Namedimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N=C=O)c1
InChIInChI=1S/C11H9NO7S/c1-18-10(14)7-3-4-8(11(15)19-2)9(5-7)20(16,17)12-6-13/h3-5H,1-2H3
InChIKeyLMLFQCCJAPTXDR-UHFFFAOYSA-N
XLogP0.28
TPSA116.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(3,4-dimethylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26952290
methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate
CID 11831969
dimethyl 2-[2-(ethylamino)ethylsulfamoyl]benzene-1,4-dicarboxylate
CID 119973483
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 2-isocyanatosulfonyl-3-methoxybenzoate
CID 18434596
methyl 2-iodo-6-isocyanatosulfonylbenzoate
CID 19376832
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate
CID 55352617
dimethyl 2-[1-aminopropan-2-yl(methyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 119982418
dimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate
CID 26951548
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
dimethyl 2-[(5-chloro-2-fluorophenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 4794038

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate (CID 12802659) is dimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N=C=O)c1.
What is the InChIKey of dimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate?
The InChIKey is LMLFQCCJAPTXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO7S/c1-18-10(14)7-3-4-8(11(15)19-2)9(5-7)20(16,17)12-6-13/h3-5H,1-2H3.
What are the key properties of dimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate?
dimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate has a molecular weight of 299.26 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 12802659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).