1-chloro-4-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonylbenzene

C13H8Cl2N2O4S2 — CID 10883673

IUPAC1-chloro-4-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonylbenzene
SMILES[N-]=[N+]=C(S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H8Cl2N2O4S2/c14-9-1-5-11(6-2-9)22(18,19)13(17-16)23(20,21)12-7-3-10(15)4-8-12/h1-8H
InChIKeyULGCVKBNCOLUAV-UHFFFAOYSA-N
MW391.26 g/mol
LogP2.83
Rot. Bonds2

About 1-chloro-4-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonylbenzene

1-chloro-4-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonylbenzene (PubChem CID 10883673) has the molecular formula C13H8Cl2N2O4S2 and a molecular weight of 391.26 g/mol. Its IUPAC name is 1-chloro-4-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonylbenzene.

Molecular Properties

Compound Name1-chloro-4-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonylbenzene
PubChem CID10883673
Molecular FormulaC13H8Cl2N2O4S2
Molecular Weight391.26 g/mol
Exact Mass389.93
IUPAC Name1-chloro-4-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonylbenzene
SMILES[N-]=[N+]=C(S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H8Cl2N2O4S2/c14-9-1-5-11(6-2-9)22(18,19)13(17-16)23(20,21)12-7-3-10(15)4-8-12/h1-8H
InChIKeyULGCVKBNCOLUAV-UHFFFAOYSA-N
XLogP2.83
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 52.83
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-chloro-4-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonylbenzene?
The IUPAC name of 1-chloro-4-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonylbenzene (CID 10883673) is 1-chloro-4-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonylbenzene.
What is the SMILES notation for 1-chloro-4-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonylbenzene?
The canonical SMILES for 1-chloro-4-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonylbenzene is [N-]=[N+]=C(S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonylbenzene?
The InChIKey is ULGCVKBNCOLUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O4S2/c14-9-1-5-11(6-2-9)22(18,19)13(17-16)23(20,21)12-7-3-10(15)4-8-12/h1-8H.
What are the key properties of 1-chloro-4-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonylbenzene?
1-chloro-4-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonylbenzene has a molecular weight of 391.26 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonylbenzene is sourced from PubChem (CID 10883673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).