ethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate

C16H20N2O6S — CID 102293053

IUPACethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)CCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20N2O6S/c1-3-23-16(20)15(18-17)14(19)6-4-5-11-24-25(21,22)13-9-7-12(2)8-10-13/h7-10H,3-6,11H2,1-2H3
InChIKeyIGHAJTBNRISAKY-UHFFFAOYSA-N
MW368.41 g/mol
LogP1.67
Rot. Bonds10

About ethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate

ethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate (PubChem CID 102293053) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is ethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate.

Molecular Properties

Compound Nameethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate
PubChem CID102293053
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Nameethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)CCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20N2O6S/c1-3-23-16(20)15(18-17)14(19)6-4-5-11-24-25(21,22)13-9-7-12(2)8-10-13/h7-10H,3-6,11H2,1-2H3
InChIKeyIGHAJTBNRISAKY-UHFFFAOYSA-N
XLogP1.67
TPSA123.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate?
The IUPAC name of ethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate (CID 102293053) is ethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate.
What is the SMILES notation for ethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate?
The canonical SMILES for ethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate is CCOC(=O)C(=[N+]=[N-])C(=O)CCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate?
The InChIKey is IGHAJTBNRISAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-3-23-16(20)15(18-17)14(19)6-4-5-11-24-25(21,22)13-9-7-12(2)8-10-13/h7-10H,3-6,11H2,1-2H3.
What are the key properties of ethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate?
ethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate has a molecular weight of 368.41 g/mol, XLogP of 1.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate is sourced from PubChem (CID 102293053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).