1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-chlorobenzene

C13H9ClN2O4S2 — CID 72567661

IUPAC1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-chlorobenzene
SMILES[N-]=[N+]=C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2O4S2/c14-10-6-8-12(9-7-10)22(19,20)13(16-15)21(17,18)11-4-2-1-3-5-11/h1-9H
InChIKeySDOJKAFTRPYZQP-UHFFFAOYSA-N
MW356.81 g/mol
LogP2.17
Rot. Bonds2

About 1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-chlorobenzene

1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-chlorobenzene (PubChem CID 72567661) has the molecular formula C13H9ClN2O4S2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-chlorobenzene.

Molecular Properties

Compound Name1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-chlorobenzene
PubChem CID72567661
Molecular FormulaC13H9ClN2O4S2
Molecular Weight356.81 g/mol
Exact Mass355.97
IUPAC Name1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-chlorobenzene
SMILES[N-]=[N+]=C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2O4S2/c14-10-6-8-12(9-7-10)22(19,20)13(16-15)21(17,18)11-4-2-1-3-5-11/h1-9H
InChIKeySDOJKAFTRPYZQP-UHFFFAOYSA-N
XLogP2.17
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 52.17
H-Bond Donors ≤ 50
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': '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-[benzenesulfonyl(diazo)methyl]sulfonyl-4-chlorobenzene?
The IUPAC name of 1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-chlorobenzene (CID 72567661) is 1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-chlorobenzene.
What is the SMILES notation for 1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-chlorobenzene?
The canonical SMILES for 1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-chlorobenzene is [N-]=[N+]=C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-chlorobenzene?
The InChIKey is SDOJKAFTRPYZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O4S2/c14-10-6-8-12(9-7-10)22(19,20)13(16-15)21(17,18)11-4-2-1-3-5-11/h1-9H.
What are the key properties of 1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-chlorobenzene?
1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-chlorobenzene has a molecular weight of 356.81 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzenesulfonyl(diazo)methyl]sulfonyl-4-chlorobenzene is sourced from PubChem (CID 72567661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).