1-[diazo-(2-methylphenyl)sulfonylmethyl]sulfonyl-2-methylbenzene

C15H14N2O4S2 — CID 15055463

IUPAC1-[diazo-(2-methylphenyl)sulfonylmethyl]sulfonyl-2-methylbenzene
SMILESCc1ccccc1S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1C
InChIInChI=1S/C15H14N2O4S2/c1-11-7-3-5-9-13(11)22(18,19)15(17-16)23(20,21)14-10-6-4-8-12(14)2/h3-10H,1-2H3
InChIKeyCUBDZIRDAUNQAB-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.14
Rot. Bonds2

About 1-[diazo-(2-methylphenyl)sulfonylmethyl]sulfonyl-2-methylbenzene

1-[diazo-(2-methylphenyl)sulfonylmethyl]sulfonyl-2-methylbenzene (PubChem CID 15055463) has the molecular formula C15H14N2O4S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[diazo-(2-methylphenyl)sulfonylmethyl]sulfonyl-2-methylbenzene.

Molecular Properties

Compound Name1-[diazo-(2-methylphenyl)sulfonylmethyl]sulfonyl-2-methylbenzene
PubChem CID15055463
Molecular FormulaC15H14N2O4S2
Molecular Weight350.42 g/mol
Exact Mass350.04
IUPAC Name1-[diazo-(2-methylphenyl)sulfonylmethyl]sulfonyl-2-methylbenzene
SMILESCc1ccccc1S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1C
InChIInChI=1S/C15H14N2O4S2/c1-11-7-3-5-9-13(11)22(18,19)15(17-16)23(20,21)14-10-6-4-8-12(14)2/h3-10H,1-2H3
InChIKeyCUBDZIRDAUNQAB-UHFFFAOYSA-N
XLogP2.14
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.14
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-[diazo-(2-methylphenyl)sulfonylmethyl]sulfonyl-2-methylbenzene?
The IUPAC name of 1-[diazo-(2-methylphenyl)sulfonylmethyl]sulfonyl-2-methylbenzene (CID 15055463) is 1-[diazo-(2-methylphenyl)sulfonylmethyl]sulfonyl-2-methylbenzene.
What is the SMILES notation for 1-[diazo-(2-methylphenyl)sulfonylmethyl]sulfonyl-2-methylbenzene?
The canonical SMILES for 1-[diazo-(2-methylphenyl)sulfonylmethyl]sulfonyl-2-methylbenzene is Cc1ccccc1S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1C.
What is the InChIKey of 1-[diazo-(2-methylphenyl)sulfonylmethyl]sulfonyl-2-methylbenzene?
The InChIKey is CUBDZIRDAUNQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S2/c1-11-7-3-5-9-13(11)22(18,19)15(17-16)23(20,21)14-10-6-4-8-12(14)2/h3-10H,1-2H3.
What are the key properties of 1-[diazo-(2-methylphenyl)sulfonylmethyl]sulfonyl-2-methylbenzene?
1-[diazo-(2-methylphenyl)sulfonylmethyl]sulfonyl-2-methylbenzene has a molecular weight of 350.42 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diazo-(2-methylphenyl)sulfonylmethyl]sulfonyl-2-methylbenzene is sourced from PubChem (CID 15055463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).