dimethyl 2-ethenyl-2-[(4-methylphenyl)sulfonyloxyamino]propanedioate

C14H17NO7S — CID 13230226

IUPACdimethyl 2-ethenyl-2-[(4-methylphenyl)sulfonyloxyamino]propanedioate
SMILESC=CC(NOS(=O)(=O)c1ccc(C)cc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H17NO7S/c1-5-14(12(16)20-3,13(17)21-4)15-22-23(18,19)11-8-6-10(2)7-9-11/h5-9,15H,1H2,2-4H3
InChIKeyYAHFQLSIUSZQDP-UHFFFAOYSA-N
MW343.36 g/mol
LogP0.48
Rot. Bonds7

About dimethyl 2-ethenyl-2-[(4-methylphenyl)sulfonyloxyamino]propanedioate

dimethyl 2-ethenyl-2-[(4-methylphenyl)sulfonyloxyamino]propanedioate (PubChem CID 13230226) has the molecular formula C14H17NO7S and a molecular weight of 343.36 g/mol. Its IUPAC name is dimethyl 2-ethenyl-2-[(4-methylphenyl)sulfonyloxyamino]propanedioate.

Molecular Properties

Compound Namedimethyl 2-ethenyl-2-[(4-methylphenyl)sulfonyloxyamino]propanedioate
PubChem CID13230226
Molecular FormulaC14H17NO7S
Molecular Weight343.36 g/mol
Exact Mass343.07
IUPAC Namedimethyl 2-ethenyl-2-[(4-methylphenyl)sulfonyloxyamino]propanedioate
SMILESC=CC(NOS(=O)(=O)c1ccc(C)cc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H17NO7S/c1-5-14(12(16)20-3,13(17)21-4)15-22-23(18,19)11-8-6-10(2)7-9-11/h5-9,15H,1H2,2-4H3
InChIKeyYAHFQLSIUSZQDP-UHFFFAOYSA-N
XLogP0.48
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(methoxyamino) 4-methylbenzenesulfonate
CID 175159749
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
CID 87702131
CID 87702131
(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
CID 87356365
(2-tert-butylhydrazinyl) 4-methylbenzenesulfonate
CID 57039564
methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate
CID 87460648
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324
(2-methylhexa-4,5-dien-3-yloxycarbonylamino) 4-methylbenzenesulfonate
CID 46845587
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-ethenyl-2-[(4-methylphenyl)sulfonyloxyamino]propanedioate?
The IUPAC name of dimethyl 2-ethenyl-2-[(4-methylphenyl)sulfonyloxyamino]propanedioate (CID 13230226) is dimethyl 2-ethenyl-2-[(4-methylphenyl)sulfonyloxyamino]propanedioate.
What is the SMILES notation for dimethyl 2-ethenyl-2-[(4-methylphenyl)sulfonyloxyamino]propanedioate?
The canonical SMILES for dimethyl 2-ethenyl-2-[(4-methylphenyl)sulfonyloxyamino]propanedioate is C=CC(NOS(=O)(=O)c1ccc(C)cc1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-ethenyl-2-[(4-methylphenyl)sulfonyloxyamino]propanedioate?
The InChIKey is YAHFQLSIUSZQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO7S/c1-5-14(12(16)20-3,13(17)21-4)15-22-23(18,19)11-8-6-10(2)7-9-11/h5-9,15H,1H2,2-4H3.
What are the key properties of dimethyl 2-ethenyl-2-[(4-methylphenyl)sulfonyloxyamino]propanedioate?
dimethyl 2-ethenyl-2-[(4-methylphenyl)sulfonyloxyamino]propanedioate has a molecular weight of 343.36 g/mol, XLogP of 0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethenyl-2-[(4-methylphenyl)sulfonyloxyamino]propanedioate is sourced from PubChem (CID 13230226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).