[2-(1,3-dioxophenalen-2-yl)quinolin-5-yl] cyclohexanesulfonate

C28H23NO5S — CID 139443861

IUPAC[2-(1,3-dioxophenalen-2-yl)quinolin-5-yl] cyclohexanesulfonate
SMILESO=C1c2cccc3cccc(c23)C(=O)C1c1ccc2c(OS(=O)(=O)C3CCCCC3)cccc2n1
InChIInChI=1S/C28H23NO5S/c30-27-20-11-4-7-17-8-5-12-21(25(17)20)28(31)26(27)23-16-15-19-22(29-23)13-6-14-24(19)34-35(32,33)18-9-2-1-3-10-18/h4-8,11-16,18,26H,1-3,9-10H2
InChIKeyIXZCYMKXIUYQDF-UHFFFAOYSA-N
MW485.56 g/mol
LogP5.59
Rot. Bonds4

About [2-(1,3-dioxophenalen-2-yl)quinolin-5-yl] cyclohexanesulfonate

[2-(1,3-dioxophenalen-2-yl)quinolin-5-yl] cyclohexanesulfonate (PubChem CID 139443861) has the molecular formula C28H23NO5S and a molecular weight of 485.56 g/mol. Its IUPAC name is [2-(1,3-dioxophenalen-2-yl)quinolin-5-yl] cyclohexanesulfonate.

Molecular Properties

Compound Name[2-(1,3-dioxophenalen-2-yl)quinolin-5-yl] cyclohexanesulfonate
PubChem CID139443861
Molecular FormulaC28H23NO5S
Molecular Weight485.56 g/mol
Exact Mass485.13
IUPAC Name[2-(1,3-dioxophenalen-2-yl)quinolin-5-yl] cyclohexanesulfonate
SMILESO=C1c2cccc3cccc(c23)C(=O)C1c1ccc2c(OS(=O)(=O)C3CCCCC3)cccc2n1
InChIInChI=1S/C28H23NO5S/c30-27-20-11-4-7-17-8-5-12-21(25(17)20)28(31)26(27)23-16-15-19-22(29-23)13-6-14-24(19)34-35(32,33)18-9-2-1-3-10-18/h4-8,11-16,18,26H,1-3,9-10H2
InChIKeyIXZCYMKXIUYQDF-UHFFFAOYSA-N
XLogP5.59
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dioxophenalen-2-yl)quinolin-5-yl] cyclohexanesulfonate?
The IUPAC name of [2-(1,3-dioxophenalen-2-yl)quinolin-5-yl] cyclohexanesulfonate (CID 139443861) is [2-(1,3-dioxophenalen-2-yl)quinolin-5-yl] cyclohexanesulfonate.
What is the SMILES notation for [2-(1,3-dioxophenalen-2-yl)quinolin-5-yl] cyclohexanesulfonate?
The canonical SMILES for [2-(1,3-dioxophenalen-2-yl)quinolin-5-yl] cyclohexanesulfonate is O=C1c2cccc3cccc(c23)C(=O)C1c1ccc2c(OS(=O)(=O)C3CCCCC3)cccc2n1.
What is the InChIKey of [2-(1,3-dioxophenalen-2-yl)quinolin-5-yl] cyclohexanesulfonate?
The InChIKey is IXZCYMKXIUYQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO5S/c30-27-20-11-4-7-17-8-5-12-21(25(17)20)28(31)26(27)23-16-15-19-22(29-23)13-6-14-24(19)34-35(32,33)18-9-2-1-3-10-18/h4-8,11-16,18,26H,1-3,9-10H2.
What are the key properties of [2-(1,3-dioxophenalen-2-yl)quinolin-5-yl] cyclohexanesulfonate?
[2-(1,3-dioxophenalen-2-yl)quinolin-5-yl] cyclohexanesulfonate has a molecular weight of 485.56 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxophenalen-2-yl)quinolin-5-yl] cyclohexanesulfonate is sourced from PubChem (CID 139443861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).