ethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate

C13H16N2O5S — CID 87394285

IUPACethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate
SMILESCCOC(=O)C(/N=N/c1cccc(S(C)(=O)=O)c1)C(C)=O
InChIInChI=1S/C13H16N2O5S/c1-4-20-13(17)12(9(2)16)15-14-10-6-5-7-11(8-10)21(3,18)19/h5-8,12H,4H2,1-3H3/b15-14+
InChIKeyDTJDLJKSHVLYQU-CCEZHUSRSA-N
MW312.35 g/mol
LogP1.69
Rot. Bonds6

About ethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate

ethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate (PubChem CID 87394285) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is ethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate
PubChem CID87394285
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Nameethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate
SMILESCCOC(=O)C(/N=N/c1cccc(S(C)(=O)=O)c1)C(C)=O
InChIInChI=1S/C13H16N2O5S/c1-4-20-13(17)12(9(2)16)15-14-10-6-5-7-11(8-10)21(3,18)19/h5-8,12H,4H2,1-3H3/b15-14+
InChIKeyDTJDLJKSHVLYQU-CCEZHUSRSA-N
XLogP1.69
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate (CID 87394285) is ethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate is CCOC(=O)C(/N=N/c1cccc(S(C)(=O)=O)c1)C(C)=O.
What is the InChIKey of ethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate?
The InChIKey is DTJDLJKSHVLYQU-CCEZHUSRSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-4-20-13(17)12(9(2)16)15-14-10-6-5-7-11(8-10)21(3,18)19/h5-8,12H,4H2,1-3H3/b15-14+.
What are the key properties of ethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate?
ethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate has a molecular weight of 312.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methylsulfonylphenyl)diazenyl]-3-oxobutanoate is sourced from PubChem (CID 87394285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).