(9,10-dioxoanthracen-1-yl) sulfite

C14H7O5S- — CID 56693987

IUPAC(9,10-dioxoanthracen-1-yl) sulfite
SMILESO=C1c2ccccc2C(=O)c2c(OS(=O)[O-])cccc21
InChIInChI=1S/C14H8O5S/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)19-20(17)18/h1-7H,(H,17,18)/p-1
InChIKeyDZSHTVHTBSJOKE-UHFFFAOYSA-M
MW287.27 g/mol
LogP1.63
Rot. Bonds2

About (9,10-dioxoanthracen-1-yl) sulfite

(9,10-dioxoanthracen-1-yl) sulfite (PubChem CID 56693987) has the molecular formula C14H7O5S- and a molecular weight of 287.27 g/mol. Its IUPAC name is (9,10-dioxoanthracen-1-yl) sulfite.

Molecular Properties

Compound Name(9,10-dioxoanthracen-1-yl) sulfite
PubChem CID56693987
Molecular FormulaC14H7O5S-
Molecular Weight287.27 g/mol
Exact Mass287.00
IUPAC Name(9,10-dioxoanthracen-1-yl) sulfite
SMILESO=C1c2ccccc2C(=O)c2c(OS(=O)[O-])cccc21
InChIInChI=1S/C14H8O5S/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)19-20(17)18/h1-7H,(H,17,18)/p-1
InChIKeyDZSHTVHTBSJOKE-UHFFFAOYSA-M
XLogP1.63
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9,10-dioxoanthracen-1-yl) sulfite?
The IUPAC name of (9,10-dioxoanthracen-1-yl) sulfite (CID 56693987) is (9,10-dioxoanthracen-1-yl) sulfite.
What is the SMILES notation for (9,10-dioxoanthracen-1-yl) sulfite?
The canonical SMILES for (9,10-dioxoanthracen-1-yl) sulfite is O=C1c2ccccc2C(=O)c2c(OS(=O)[O-])cccc21.
What is the InChIKey of (9,10-dioxoanthracen-1-yl) sulfite?
The InChIKey is DZSHTVHTBSJOKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8O5S/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)19-20(17)18/h1-7H,(H,17,18)/p-1.
What are the key properties of (9,10-dioxoanthracen-1-yl) sulfite?
(9,10-dioxoanthracen-1-yl) sulfite has a molecular weight of 287.27 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9,10-dioxoanthracen-1-yl) sulfite is sourced from PubChem (CID 56693987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).