dimethyl 2-[2-(sulfonylamino)phenyl]propanedioate

C11H11NO6S — CID 163216157

IUPACdimethyl 2-[2-(sulfonylamino)phenyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccccc1N=S(=O)=O
InChIInChI=1S/C11H11NO6S/c1-17-10(13)9(11(14)18-2)7-5-3-4-6-8(7)12-19(15)16/h3-6,9H,1-2H3
InChIKeyOWTGHOSFHKUFOH-UHFFFAOYSA-N
MW285.28 g/mol
LogP0.81
Rot. Bonds4

About dimethyl 2-[2-(sulfonylamino)phenyl]propanedioate

dimethyl 2-[2-(sulfonylamino)phenyl]propanedioate (PubChem CID 163216157) has the molecular formula C11H11NO6S and a molecular weight of 285.28 g/mol. Its IUPAC name is dimethyl 2-[2-(sulfonylamino)phenyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(sulfonylamino)phenyl]propanedioate
PubChem CID163216157
Molecular FormulaC11H11NO6S
Molecular Weight285.28 g/mol
Exact Mass285.03
IUPAC Namedimethyl 2-[2-(sulfonylamino)phenyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccccc1N=S(=O)=O
InChIInChI=1S/C11H11NO6S/c1-17-10(13)9(11(14)18-2)7-5-3-4-6-8(7)12-19(15)16/h3-6,9H,1-2H3
InChIKeyOWTGHOSFHKUFOH-UHFFFAOYSA-N
XLogP0.81
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
dimethyl 2-(2-acetylphenyl)propanedioate
CID 102293568
dimethyl 2-(2-ethynylphenyl)propanedioate
CID 101493084
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
dimethyl 2-anthracen-9-ylpropanedioate
CID 102159611
dimethyl 2-(2,5-dimethoxyphenyl)propanedioate
CID 94278774
methyl 3-chloro-3-oxo-2-phenylpropanoate
CID 12726479
methyl (2S)-2-(2-methoxyphenyl)propanoate
CID 12867082
methyl 2-formamido-2-(2-hydroxyphenyl)acetate
CID 10125158
methyl 2-(2-fluorophenyl)-2-hydroxyacetate
CID 19602988
methyl (2R)-2-hydroxy-2-(2-iodophenyl)acetate
CID 134694409

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(sulfonylamino)phenyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(sulfonylamino)phenyl]propanedioate (CID 163216157) is dimethyl 2-[2-(sulfonylamino)phenyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(sulfonylamino)phenyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(sulfonylamino)phenyl]propanedioate is COC(=O)C(C(=O)OC)c1ccccc1N=S(=O)=O.
What is the InChIKey of dimethyl 2-[2-(sulfonylamino)phenyl]propanedioate?
The InChIKey is OWTGHOSFHKUFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6S/c1-17-10(13)9(11(14)18-2)7-5-3-4-6-8(7)12-19(15)16/h3-6,9H,1-2H3.
What are the key properties of dimethyl 2-[2-(sulfonylamino)phenyl]propanedioate?
dimethyl 2-[2-(sulfonylamino)phenyl]propanedioate has a molecular weight of 285.28 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(sulfonylamino)phenyl]propanedioate is sourced from PubChem (CID 163216157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).