1-(diazomethylsulfonyl)-3-methoxybenzene

C8H8N2O3S — CID 141438234

IUPAC1-(diazomethylsulfonyl)-3-methoxybenzene
SMILESCOc1cccc(S(=O)(=O)C=[N+]=[N-])c1
InChIInChI=1S/C8H8N2O3S/c1-13-7-3-2-4-8(5-7)14(11,12)6-10-9/h2-6H,1H3
InChIKeyHINJCKFNBNPRLP-UHFFFAOYSA-N
MW212.23 g/mol
LogP0.73
Rot. Bonds3

About 1-(diazomethylsulfonyl)-3-methoxybenzene

1-(diazomethylsulfonyl)-3-methoxybenzene (PubChem CID 141438234) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is 1-(diazomethylsulfonyl)-3-methoxybenzene.

Molecular Properties

Compound Name1-(diazomethylsulfonyl)-3-methoxybenzene
PubChem CID141438234
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name1-(diazomethylsulfonyl)-3-methoxybenzene
SMILESCOc1cccc(S(=O)(=O)C=[N+]=[N-])c1
InChIInChI=1S/C8H8N2O3S/c1-13-7-3-2-4-8(5-7)14(11,12)6-10-9/h2-6H,1H3
InChIKeyHINJCKFNBNPRLP-UHFFFAOYSA-N
XLogP0.73
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N-diazo-3-methoxybenzenesulfonamide
CID 81259171
3-methoxybenzenesulfonamide
CID 14763060
1-(fluoromethylsulfonyl)-3-methoxybenzene
CID 84721809
imino-(3-methoxyphenyl)-methyl-oxo-λ6-sulfane
CID 102433412
3-methoxybenzenesulfonamide;hydrochloride
CID 141115301
but-2-ene;3-methoxybenzenesulfonic acid
CID 175366995
diazomethylsulfonylbenzene;hydrazine
CID 161243930
(3-methoxyphenyl)sulfonyl-methylazanide
CID 59280617
CID 172849383
CID 172849383
dihydroxy-(3-methoxyphenyl)-methyl-λ4-sulfane
CID 58227638
3-(3-methoxyphenyl)sulfonylpropanoic acid
CID 16786519
N-tert-butyl-3-methoxybenzenesulfonamide
CID 10752756

Frequently Asked Questions

What is the IUPAC name of 1-(diazomethylsulfonyl)-3-methoxybenzene?
The IUPAC name of 1-(diazomethylsulfonyl)-3-methoxybenzene (CID 141438234) is 1-(diazomethylsulfonyl)-3-methoxybenzene.
What is the SMILES notation for 1-(diazomethylsulfonyl)-3-methoxybenzene?
The canonical SMILES for 1-(diazomethylsulfonyl)-3-methoxybenzene is COc1cccc(S(=O)(=O)C=[N+]=[N-])c1.
What is the InChIKey of 1-(diazomethylsulfonyl)-3-methoxybenzene?
The InChIKey is HINJCKFNBNPRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S/c1-13-7-3-2-4-8(5-7)14(11,12)6-10-9/h2-6H,1H3.
What are the key properties of 1-(diazomethylsulfonyl)-3-methoxybenzene?
1-(diazomethylsulfonyl)-3-methoxybenzene has a molecular weight of 212.23 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diazomethylsulfonyl)-3-methoxybenzene is sourced from PubChem (CID 141438234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).