1-diazo-1-(4-methylphenyl)sulfonylpropan-2-one;1-(diazomethylsulfonyl)-4-methylbenzene

C18H18N4O5S2 — CID 161471768

IUPAC1-diazo-1-(4-methylphenyl)sulfonylpropan-2-one;1-(diazomethylsulfonyl)-4-methylbenzene
SMILESCC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C10H10N2O3S.C8H8N2O2S/c1-7-3-5-9(6-4-7)16(14,15)10(12-11)8(2)13;1-7-2-4-8(5-3-7)13(11,12)6-10-9/h3-6H,1-2H3;2-6H,1H3
InChIKeyWDEKTVZTISXZJO-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.01
Rot. Bonds4

About 1-diazo-1-(4-methylphenyl)sulfonylpropan-2-one;1-(diazomethylsulfonyl)-4-methylbenzene

1-diazo-1-(4-methylphenyl)sulfonylpropan-2-one;1-(diazomethylsulfonyl)-4-methylbenzene (PubChem CID 161471768) has the molecular formula C18H18N4O5S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-diazo-1-(4-methylphenyl)sulfonylpropan-2-one;1-(diazomethylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-diazo-1-(4-methylphenyl)sulfonylpropan-2-one;1-(diazomethylsulfonyl)-4-methylbenzene
PubChem CID161471768
Molecular FormulaC18H18N4O5S2
Molecular Weight434.50 g/mol
Exact Mass434.07
IUPAC Name1-diazo-1-(4-methylphenyl)sulfonylpropan-2-one;1-(diazomethylsulfonyl)-4-methylbenzene
SMILESCC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C10H10N2O3S.C8H8N2O2S/c1-7-3-5-9(6-4-7)16(14,15)10(12-11)8(2)13;1-7-2-4-8(5-3-7)13(11,12)6-10-9/h3-6H,1-2H3;2-6H,1H3
InChIKeyWDEKTVZTISXZJO-UHFFFAOYSA-N
XLogP2.01
TPSA158.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-diazo-1-(4-methylphenyl)sulfonylpropan-2-one;1-(diazomethylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-diazo-1-(4-methylphenyl)sulfonylpropan-2-one;1-(diazomethylsulfonyl)-4-methylbenzene (CID 161471768) is 1-diazo-1-(4-methylphenyl)sulfonylpropan-2-one;1-(diazomethylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-diazo-1-(4-methylphenyl)sulfonylpropan-2-one;1-(diazomethylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-diazo-1-(4-methylphenyl)sulfonylpropan-2-one;1-(diazomethylsulfonyl)-4-methylbenzene is CC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)C=[N+]=[N-])cc1.
What is the InChIKey of 1-diazo-1-(4-methylphenyl)sulfonylpropan-2-one;1-(diazomethylsulfonyl)-4-methylbenzene?
The InChIKey is WDEKTVZTISXZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S.C8H8N2O2S/c1-7-3-5-9(6-4-7)16(14,15)10(12-11)8(2)13;1-7-2-4-8(5-3-7)13(11,12)6-10-9/h3-6H,1-2H3;2-6H,1H3.
What are the key properties of 1-diazo-1-(4-methylphenyl)sulfonylpropan-2-one;1-(diazomethylsulfonyl)-4-methylbenzene?
1-diazo-1-(4-methylphenyl)sulfonylpropan-2-one;1-(diazomethylsulfonyl)-4-methylbenzene has a molecular weight of 434.50 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-1-(4-methylphenyl)sulfonylpropan-2-one;1-(diazomethylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 161471768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).