1-(benzenesulfonyl)-1-diazopropan-2-one;ethane

C11H14N2O3S — CID 91243203

IUPAC1-(benzenesulfonyl)-1-diazopropan-2-one;ethane
SMILESCC.CC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H8N2O3S.C2H6/c1-7(12)9(11-10)15(13,14)8-5-3-2-4-6-8;1-2/h2-6H,1H3;1-2H3
InChIKeyMISIGCMWCANIFF-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.70
Rot. Bonds2

About 1-(benzenesulfonyl)-1-diazopropan-2-one;ethane

1-(benzenesulfonyl)-1-diazopropan-2-one;ethane (PubChem CID 91243203) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1-diazopropan-2-one;ethane.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1-diazopropan-2-one;ethane
PubChem CID91243203
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name1-(benzenesulfonyl)-1-diazopropan-2-one;ethane
SMILESCC.CC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H8N2O3S.C2H6/c1-7(12)9(11-10)15(13,14)8-5-3-2-4-6-8;1-2/h2-6H,1H3;1-2H3
InChIKeyMISIGCMWCANIFF-UHFFFAOYSA-N
XLogP1.70
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 1-(benzenesulfonyl)-1-diazopropan-2-one;ethane?
The IUPAC name of 1-(benzenesulfonyl)-1-diazopropan-2-one;ethane (CID 91243203) is 1-(benzenesulfonyl)-1-diazopropan-2-one;ethane.
What is the SMILES notation for 1-(benzenesulfonyl)-1-diazopropan-2-one;ethane?
The canonical SMILES for 1-(benzenesulfonyl)-1-diazopropan-2-one;ethane is CC.CC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1-diazopropan-2-one;ethane?
The InChIKey is MISIGCMWCANIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S.C2H6/c1-7(12)9(11-10)15(13,14)8-5-3-2-4-6-8;1-2/h2-6H,1H3;1-2H3.
What are the key properties of 1-(benzenesulfonyl)-1-diazopropan-2-one;ethane?
1-(benzenesulfonyl)-1-diazopropan-2-one;ethane has a molecular weight of 254.31 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1-diazopropan-2-one;ethane is sourced from PubChem (CID 91243203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).