diazomethane;bis(3-methylbenzenesulfonic acid)

C15H18N2O6S2 — CID 160752493

IUPACdiazomethane;bis(3-methylbenzenesulfonic acid)
SMILESC=[N+]=[N-].Cc1cccc(S(=O)(=O)O)c1.Cc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/2C7H8O3S.CH2N2/c2*1-6-3-2-4-7(5-6)11(8,9)10;1-3-2/h2*2-5H,1H3,(H,8,9,10);1H2
InChIKeyRWZYHUUWUAURFR-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.40
Rot. Bonds2

About diazomethane;bis(3-methylbenzenesulfonic acid)

diazomethane;bis(3-methylbenzenesulfonic acid) (PubChem CID 160752493) has the molecular formula C15H18N2O6S2 and a molecular weight of 386.45 g/mol. Its IUPAC name is diazomethane;bis(3-methylbenzenesulfonic acid).

Molecular Properties

Compound Namediazomethane;bis(3-methylbenzenesulfonic acid)
PubChem CID160752493
Molecular FormulaC15H18N2O6S2
Molecular Weight386.45 g/mol
Exact Mass386.06
IUPAC Namediazomethane;bis(3-methylbenzenesulfonic acid)
SMILESC=[N+]=[N-].Cc1cccc(S(=O)(=O)O)c1.Cc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/2C7H8O3S.CH2N2/c2*1-6-3-2-4-7(5-6)11(8,9)10;1-3-2/h2*2-5H,1H3,(H,8,9,10);1H2
InChIKeyRWZYHUUWUAURFR-UHFFFAOYSA-N
XLogP2.40
TPSA145.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-ethenylsulfonyl-3-methylbenzene
CID 62950196
sulfuric acid;1,3-xylene
CID 70361760
3-methylbenzenesulfonic acid;1-phenylpiperidine
CID 174770364
4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 21052319
methylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane
CID 123408730
(3-methylphenyl)sulfonylazanide
CID 158627668
3-methylbenzenesulfonamide
CID 69347063
1-(2-azidoethylsulfonyl)-3-methylbenzene
CID 55138777
sodium;4-methylbenzenesulfonic acid;azide
CID 172780607
sodium 3-methylbenzenesulfonate
CID 23684709
3-(3-methylphenyl)sulfonylphenol
CID 134285490
(2,5-dimethylphenyl)-methylidene-(3-methylphenyl)-oxo-λ6-sulfane
CID 143136694

Frequently Asked Questions

What is the IUPAC name of diazomethane;bis(3-methylbenzenesulfonic acid)?
The IUPAC name of diazomethane;bis(3-methylbenzenesulfonic acid) (CID 160752493) is diazomethane;bis(3-methylbenzenesulfonic acid).
What is the SMILES notation for diazomethane;bis(3-methylbenzenesulfonic acid)?
The canonical SMILES for diazomethane;bis(3-methylbenzenesulfonic acid) is C=[N+]=[N-].Cc1cccc(S(=O)(=O)O)c1.Cc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of diazomethane;bis(3-methylbenzenesulfonic acid)?
The InChIKey is RWZYHUUWUAURFR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8O3S.CH2N2/c2*1-6-3-2-4-7(5-6)11(8,9)10;1-3-2/h2*2-5H,1H3,(H,8,9,10);1H2.
What are the key properties of diazomethane;bis(3-methylbenzenesulfonic acid)?
diazomethane;bis(3-methylbenzenesulfonic acid) has a molecular weight of 386.45 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diazomethane;bis(3-methylbenzenesulfonic acid) is sourced from PubChem (CID 160752493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).