1-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonyl-4-methylbenzene

C14H11ClN2O4S2 — CID 89394286

IUPAC1-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H11ClN2O4S2/c1-10-2-6-12(7-3-10)22(18,19)14(17-16)23(20,21)13-8-4-11(15)5-9-13/h2-9H,1H3
InChIKeyMIKRFSWUZYJGJW-UHFFFAOYSA-N
MW370.84 g/mol
LogP2.48
Rot. Bonds2

About 1-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonyl-4-methylbenzene

1-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonyl-4-methylbenzene (PubChem CID 89394286) has the molecular formula C14H11ClN2O4S2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonyl-4-methylbenzene
PubChem CID89394286
Molecular FormulaC14H11ClN2O4S2
Molecular Weight370.84 g/mol
Exact Mass369.98
IUPAC Name1-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H11ClN2O4S2/c1-10-2-6-12(7-3-10)22(18,19)14(17-16)23(20,21)13-8-4-11(15)5-9-13/h2-9H,1H3
InChIKeyMIKRFSWUZYJGJW-UHFFFAOYSA-N
XLogP2.48
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 52.48
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-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonyl-4-methylbenzene (CID 89394286) is 1-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonyl-4-methylbenzene?
The InChIKey is MIKRFSWUZYJGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4S2/c1-10-2-6-12(7-3-10)22(18,19)14(17-16)23(20,21)13-8-4-11(15)5-9-13/h2-9H,1H3.
What are the key properties of 1-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonyl-4-methylbenzene?
1-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonyl-4-methylbenzene has a molecular weight of 370.84 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)sulfonyl-diazomethyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 89394286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).