[6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] benzenesulfonate

C18H13NO5S — CID 14867497

IUPAC[6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] benzenesulfonate
SMILESO=C1C(N2CC2)=CC(=O)c2c(OS(=O)(=O)c3ccccc3)cccc21
InChIInChI=1S/C18H13NO5S/c20-15-11-14(19-9-10-19)18(21)13-7-4-8-16(17(13)15)24-25(22,23)12-5-2-1-3-6-12/h1-8,11H,9-10H2
InChIKeyLZQWZAYJJNXOAC-UHFFFAOYSA-N
MW355.37 g/mol
LogP2.03
Rot. Bonds4

About [6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] benzenesulfonate

[6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] benzenesulfonate (PubChem CID 14867497) has the molecular formula C18H13NO5S and a molecular weight of 355.37 g/mol. Its IUPAC name is [6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] benzenesulfonate.

Molecular Properties

Compound Name[6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] benzenesulfonate
PubChem CID14867497
Molecular FormulaC18H13NO5S
Molecular Weight355.37 g/mol
Exact Mass355.05
IUPAC Name[6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] benzenesulfonate
SMILESO=C1C(N2CC2)=CC(=O)c2c(OS(=O)(=O)c3ccccc3)cccc21
InChIInChI=1S/C18H13NO5S/c20-15-11-14(19-9-10-19)18(21)13-7-4-8-16(17(13)15)24-25(22,23)12-5-2-1-3-6-12/h1-8,11H,9-10H2
InChIKeyLZQWZAYJJNXOAC-UHFFFAOYSA-N
XLogP2.03
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] benzenesulfonate?
The IUPAC name of [6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] benzenesulfonate (CID 14867497) is [6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] benzenesulfonate.
What is the SMILES notation for [6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] benzenesulfonate?
The canonical SMILES for [6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] benzenesulfonate is O=C1C(N2CC2)=CC(=O)c2c(OS(=O)(=O)c3ccccc3)cccc21.
What is the InChIKey of [6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] benzenesulfonate?
The InChIKey is LZQWZAYJJNXOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5S/c20-15-11-14(19-9-10-19)18(21)13-7-4-8-16(17(13)15)24-25(22,23)12-5-2-1-3-6-12/h1-8,11H,9-10H2.
What are the key properties of [6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] benzenesulfonate?
[6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] benzenesulfonate has a molecular weight of 355.37 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] benzenesulfonate is sourced from PubChem (CID 14867497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).