1-(diazomethylsulfonyl)-4-propan-2-ylbenzene

C10H12N2O2S — CID 151550142

IUPAC1-(diazomethylsulfonyl)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(S(=O)(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C10H12N2O2S/c1-8(2)9-3-5-10(6-4-9)15(13,14)7-12-11/h3-8H,1-2H3
InChIKeyQAHUFCKPADNDMB-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.84
Rot. Bonds3

About 1-(diazomethylsulfonyl)-4-propan-2-ylbenzene

1-(diazomethylsulfonyl)-4-propan-2-ylbenzene (PubChem CID 151550142) has the molecular formula C10H12N2O2S and a molecular weight of 224.29 g/mol. Its IUPAC name is 1-(diazomethylsulfonyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(diazomethylsulfonyl)-4-propan-2-ylbenzene
PubChem CID151550142
Molecular FormulaC10H12N2O2S
Molecular Weight224.29 g/mol
Exact Mass224.06
IUPAC Name1-(diazomethylsulfonyl)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(S(=O)(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C10H12N2O2S/c1-8(2)9-3-5-10(6-4-9)15(13,14)7-12-11/h3-8H,1-2H3
InChIKeyQAHUFCKPADNDMB-UHFFFAOYSA-N
XLogP1.84
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diazomethylsulfonyl)-4-propan-2-ylbenzene?
The IUPAC name of 1-(diazomethylsulfonyl)-4-propan-2-ylbenzene (CID 151550142) is 1-(diazomethylsulfonyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(diazomethylsulfonyl)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(diazomethylsulfonyl)-4-propan-2-ylbenzene is CC(C)c1ccc(S(=O)(=O)C=[N+]=[N-])cc1.
What is the InChIKey of 1-(diazomethylsulfonyl)-4-propan-2-ylbenzene?
The InChIKey is QAHUFCKPADNDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-8(2)9-3-5-10(6-4-9)15(13,14)7-12-11/h3-8H,1-2H3.
What are the key properties of 1-(diazomethylsulfonyl)-4-propan-2-ylbenzene?
1-(diazomethylsulfonyl)-4-propan-2-ylbenzene has a molecular weight of 224.29 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diazomethylsulfonyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 151550142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).