dimethyl 2-[(Z)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate

C13H14ClNO7S — CID 6080750

IUPACdimethyl 2-[(Z)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate
SMILESCOC(=O)C(O/C(C)=N\S(=O)(=O)c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C13H14ClNO7S/c1-8(22-11(12(16)20-2)13(17)21-3)15-23(18,19)10-6-4-9(14)5-7-10/h4-7,11H,1-3H3/b15-8-
InChIKeyIEZIQRWPFJZAJV-NVNXTCNLSA-N
MW363.78 g/mol
LogP1.18
Rot. Bonds5

About dimethyl 2-[(Z)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate

dimethyl 2-[(Z)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate (PubChem CID 6080750) has the molecular formula C13H14ClNO7S and a molecular weight of 363.78 g/mol. Its IUPAC name is dimethyl 2-[(Z)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate
PubChem CID6080750
Molecular FormulaC13H14ClNO7S
Molecular Weight363.78 g/mol
Exact Mass363.02
IUPAC Namedimethyl 2-[(Z)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate
SMILESCOC(=O)C(O/C(C)=N\S(=O)(=O)c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C13H14ClNO7S/c1-8(22-11(12(16)20-2)13(17)21-3)15-23(18,19)10-6-4-9(14)5-7-10/h4-7,11H,1-3H3/b15-8-
InChIKeyIEZIQRWPFJZAJV-NVNXTCNLSA-N
XLogP1.18
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate?
The IUPAC name of dimethyl 2-[(Z)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate (CID 6080750) is dimethyl 2-[(Z)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate?
The canonical SMILES for dimethyl 2-[(Z)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate is COC(=O)C(O/C(C)=N\S(=O)(=O)c1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate?
The InChIKey is IEZIQRWPFJZAJV-NVNXTCNLSA-N. The full InChI is InChI=1S/C13H14ClNO7S/c1-8(22-11(12(16)20-2)13(17)21-3)15-23(18,19)10-6-4-9(14)5-7-10/h4-7,11H,1-3H3/b15-8-.
What are the key properties of dimethyl 2-[(Z)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate?
dimethyl 2-[(Z)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate has a molecular weight of 363.78 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate is sourced from PubChem (CID 6080750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).