1-[benzenesulfonyl(diazo)methyl]-4-methoxybenzene

C14H12N2O3S — CID 18504486

IUPAC1-[benzenesulfonyl(diazo)methyl]-4-methoxybenzene
SMILESCOc1ccc(C(=[N+]=[N-])S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H12N2O3S/c1-19-12-9-7-11(8-10-12)14(16-15)20(17,18)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyDFGKQCDHODFQQU-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.15
Rot. Bonds3

About 1-[benzenesulfonyl(diazo)methyl]-4-methoxybenzene

1-[benzenesulfonyl(diazo)methyl]-4-methoxybenzene (PubChem CID 18504486) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-[benzenesulfonyl(diazo)methyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[benzenesulfonyl(diazo)methyl]-4-methoxybenzene
PubChem CID18504486
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name1-[benzenesulfonyl(diazo)methyl]-4-methoxybenzene
SMILESCOc1ccc(C(=[N+]=[N-])S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H12N2O3S/c1-19-12-9-7-11(8-10-12)14(16-15)20(17,18)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyDFGKQCDHODFQQU-UHFFFAOYSA-N
XLogP2.15
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.15
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'-(benzenesulfonyl)-4-methoxybenzohydrazide
CID 795528
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
CID 10734330
3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile
CID 10991107
anisole;molecular nitrogen;sulfuric acid
CID 174681459
1-diazo-1-(4-methoxyphenyl)-4-phenylbutan-2-one
CID 159299174
2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone
CID 175249791
[4-[(4-benzoyloxyphenyl)sulfonyl-diazomethyl]sulfonylphenyl] benzoate
CID 22460302
anisole;methyl 4-methoxybenzoate
CID 158093995
2-[(E)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3,5-trimethoxybenzene
CID 42604348
2-(4-methoxyphenyl)sulfonyl-1-phenylethanone
CID 10334404
CID 12714057
CID 12714057

Frequently Asked Questions

What is the IUPAC name of 1-[benzenesulfonyl(diazo)methyl]-4-methoxybenzene?
The IUPAC name of 1-[benzenesulfonyl(diazo)methyl]-4-methoxybenzene (CID 18504486) is 1-[benzenesulfonyl(diazo)methyl]-4-methoxybenzene.
What is the SMILES notation for 1-[benzenesulfonyl(diazo)methyl]-4-methoxybenzene?
The canonical SMILES for 1-[benzenesulfonyl(diazo)methyl]-4-methoxybenzene is COc1ccc(C(=[N+]=[N-])S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[benzenesulfonyl(diazo)methyl]-4-methoxybenzene?
The InChIKey is DFGKQCDHODFQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-19-12-9-7-11(8-10-12)14(16-15)20(17,18)13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of 1-[benzenesulfonyl(diazo)methyl]-4-methoxybenzene?
1-[benzenesulfonyl(diazo)methyl]-4-methoxybenzene has a molecular weight of 288.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzenesulfonyl(diazo)methyl]-4-methoxybenzene is sourced from PubChem (CID 18504486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).