1-tert-butyl-4-(diazomethylsulfonyl)benzene

C11H14N2O2S — CID 19088375

IUPAC1-tert-butyl-4-(diazomethylsulfonyl)benzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C11H14N2O2S/c1-11(2,3)9-4-6-10(7-5-9)16(14,15)8-13-12/h4-8H,1-3H3
InChIKeyQLIVXJZDRAQDPN-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.02
Rot. Bonds2

About 1-tert-butyl-4-(diazomethylsulfonyl)benzene

1-tert-butyl-4-(diazomethylsulfonyl)benzene (PubChem CID 19088375) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-tert-butyl-4-(diazomethylsulfonyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(diazomethylsulfonyl)benzene
PubChem CID19088375
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name1-tert-butyl-4-(diazomethylsulfonyl)benzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C11H14N2O2S/c1-11(2,3)9-4-6-10(7-5-9)16(14,15)8-13-12/h4-8H,1-3H3
InChIKeyQLIVXJZDRAQDPN-UHFFFAOYSA-N
XLogP2.02
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.02
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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Related Compounds

1-(diazomethylsulfonyl)-4-propan-2-ylbenzene
CID 151550142
1-[(E)-diazomethyl]sulfonyl-4-nitrobenzene
CID 59403771
(Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile
CID 6603741
1-tert-butyl-4-methylsulfonylbenzene;ethane
CID 144874881
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
1-tert-butyl-4-(iodomethylsulfonyl)benzene
CID 89352568
1-(bromomethylsulfonyl)-4-tert-butylbenzene
CID 66789590
(4-tert-butylphenyl)-oxido-oxo-sulfanylidene-λ6-sulfane
CID 3494160
p-t-Butylbenzenesulfonamide potassium
CID 66748434
3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate
CID 89439343
1-ethenylsulfonyl-4-(2-methylbutan-2-yl)benzene
CID 23466878
(4-tert-butylphenyl)sulfonylformonitrile
CID 117036997

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(diazomethylsulfonyl)benzene?
The IUPAC name of 1-tert-butyl-4-(diazomethylsulfonyl)benzene (CID 19088375) is 1-tert-butyl-4-(diazomethylsulfonyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(diazomethylsulfonyl)benzene?
The canonical SMILES for 1-tert-butyl-4-(diazomethylsulfonyl)benzene is CC(C)(C)c1ccc(S(=O)(=O)C=[N+]=[N-])cc1.
What is the InChIKey of 1-tert-butyl-4-(diazomethylsulfonyl)benzene?
The InChIKey is QLIVXJZDRAQDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-11(2,3)9-4-6-10(7-5-9)16(14,15)8-13-12/h4-8H,1-3H3.
What are the key properties of 1-tert-butyl-4-(diazomethylsulfonyl)benzene?
1-tert-butyl-4-(diazomethylsulfonyl)benzene has a molecular weight of 238.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(diazomethylsulfonyl)benzene is sourced from PubChem (CID 19088375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).