(1,4-dioxonaphthalen-2-yl) benzenesulfonate

C16H10O5S — CID 23275962

IUPAC(1,4-dioxonaphthalen-2-yl) benzenesulfonate
SMILESO=C1C=C(OS(=O)(=O)c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C16H10O5S/c17-14-10-15(16(18)13-9-5-4-8-12(13)14)21-22(19,20)11-6-2-1-3-7-11/h1-10H
InChIKeyVDJLBKHIZVCWQX-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.36
Rot. Bonds3

About (1,4-dioxonaphthalen-2-yl) benzenesulfonate

(1,4-dioxonaphthalen-2-yl) benzenesulfonate (PubChem CID 23275962) has the molecular formula C16H10O5S and a molecular weight of 314.32 g/mol. Its IUPAC name is (1,4-dioxonaphthalen-2-yl) benzenesulfonate.

Molecular Properties

Compound Name(1,4-dioxonaphthalen-2-yl) benzenesulfonate
PubChem CID23275962
Molecular FormulaC16H10O5S
Molecular Weight314.32 g/mol
Exact Mass314.02
IUPAC Name(1,4-dioxonaphthalen-2-yl) benzenesulfonate
SMILESO=C1C=C(OS(=O)(=O)c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C16H10O5S/c17-14-10-15(16(18)13-9-5-4-8-12(13)14)21-22(19,20)11-6-2-1-3-7-11/h1-10H
InChIKeyVDJLBKHIZVCWQX-UHFFFAOYSA-N
XLogP2.36
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,4-dioxonaphthalen-2-yl) benzenesulfonate?
The IUPAC name of (1,4-dioxonaphthalen-2-yl) benzenesulfonate (CID 23275962) is (1,4-dioxonaphthalen-2-yl) benzenesulfonate.
What is the SMILES notation for (1,4-dioxonaphthalen-2-yl) benzenesulfonate?
The canonical SMILES for (1,4-dioxonaphthalen-2-yl) benzenesulfonate is O=C1C=C(OS(=O)(=O)c2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of (1,4-dioxonaphthalen-2-yl) benzenesulfonate?
The InChIKey is VDJLBKHIZVCWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O5S/c17-14-10-15(16(18)13-9-5-4-8-12(13)14)21-22(19,20)11-6-2-1-3-7-11/h1-10H.
What are the key properties of (1,4-dioxonaphthalen-2-yl) benzenesulfonate?
(1,4-dioxonaphthalen-2-yl) benzenesulfonate has a molecular weight of 314.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dioxonaphthalen-2-yl) benzenesulfonate is sourced from PubChem (CID 23275962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).