5-tert-butylsulfonyl-2-diazonaphthalen-1-one

C28H28N4O6S2 — CID 158492631

IUPAC5-tert-butylsulfonyl-2-diazonaphthalen-1-one
SMILESCC(C)(C)S(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O.CC(C)(C)S(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O
InChIInChI=1S/2C14H14N2O3S/c2*1-14(2,3)20(18,19)12-6-4-5-10-9(12)7-8-11(16-15)13(10)17/h2*4-8H,1-3H3
InChIKeyHIWOUDRLHOTZLE-UHFFFAOYSA-N
MW580.69 g/mol
LogP4.28
Rot. Bonds2

About 5-tert-butylsulfonyl-2-diazonaphthalen-1-one

5-tert-butylsulfonyl-2-diazonaphthalen-1-one (PubChem CID 158492631) has the molecular formula C28H28N4O6S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is 5-tert-butylsulfonyl-2-diazonaphthalen-1-one.

Molecular Properties

Compound Name5-tert-butylsulfonyl-2-diazonaphthalen-1-one
PubChem CID158492631
Molecular FormulaC28H28N4O6S2
Molecular Weight580.69 g/mol
Exact Mass580.15
IUPAC Name5-tert-butylsulfonyl-2-diazonaphthalen-1-one
SMILESCC(C)(C)S(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O.CC(C)(C)S(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O
InChIInChI=1S/2C14H14N2O3S/c2*1-14(2,3)20(18,19)12-6-4-5-10-9(12)7-8-11(16-15)13(10)17/h2*4-8H,1-3H3
InChIKeyHIWOUDRLHOTZLE-UHFFFAOYSA-N
XLogP4.28
TPSA175.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfonyl-2-diazonaphthalen-1-one?
The IUPAC name of 5-tert-butylsulfonyl-2-diazonaphthalen-1-one (CID 158492631) is 5-tert-butylsulfonyl-2-diazonaphthalen-1-one.
What is the SMILES notation for 5-tert-butylsulfonyl-2-diazonaphthalen-1-one?
The canonical SMILES for 5-tert-butylsulfonyl-2-diazonaphthalen-1-one is CC(C)(C)S(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O.CC(C)(C)S(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O.
What is the InChIKey of 5-tert-butylsulfonyl-2-diazonaphthalen-1-one?
The InChIKey is HIWOUDRLHOTZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14N2O3S/c2*1-14(2,3)20(18,19)12-6-4-5-10-9(12)7-8-11(16-15)13(10)17/h2*4-8H,1-3H3.
What are the key properties of 5-tert-butylsulfonyl-2-diazonaphthalen-1-one?
5-tert-butylsulfonyl-2-diazonaphthalen-1-one has a molecular weight of 580.69 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfonyl-2-diazonaphthalen-1-one is sourced from PubChem (CID 158492631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).