sodium;9,10-dioxoanthracene-2-sulfinic acid;hydride

C14H9NaO4S — CID 173405100

IUPACsodium;9,10-dioxoanthracene-2-sulfinic acid;hydride
SMILESO=C1c2ccccc2C(=O)c2cc(S(=O)O)ccc21.[H-].[Na+]
InChIInChI=1S/C14H8O4S.Na.H/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(19(17)18)5-6-11(12)13;;/h1-7H,(H,17,18);;/q;+1;-1
InChIKeySXWPHYVMCXQEMQ-UHFFFAOYSA-N
MW296.28 g/mol
LogP-0.84
Rot. Bonds1

About sodium;9,10-dioxoanthracene-2-sulfinic acid;hydride

sodium;9,10-dioxoanthracene-2-sulfinic acid;hydride (PubChem CID 173405100) has the molecular formula C14H9NaO4S and a molecular weight of 296.28 g/mol. Its IUPAC name is sodium;9,10-dioxoanthracene-2-sulfinic acid;hydride.

Molecular Properties

Compound Namesodium;9,10-dioxoanthracene-2-sulfinic acid;hydride
PubChem CID173405100
Molecular FormulaC14H9NaO4S
Molecular Weight296.28 g/mol
Exact Mass296.01
IUPAC Namesodium;9,10-dioxoanthracene-2-sulfinic acid;hydride
SMILESO=C1c2ccccc2C(=O)c2cc(S(=O)O)ccc21.[H-].[Na+]
InChIInChI=1S/C14H8O4S.Na.H/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(19(17)18)5-6-11(12)13;;/h1-7H,(H,17,18);;/q;+1;-1
InChIKeySXWPHYVMCXQEMQ-UHFFFAOYSA-N
XLogP-0.84
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;fluoren-9-one;hydride
CID 174594472
lithium;anthracene-9,10-dione;hydride
CID 174683199
sodium;anthracene-9,10-dione;hydride;sulfuric acid
CID 173166702
2-hydroxyanthracene-9,10-dione
CID 11796
2,3-dihydroxyanthracene-9,10-dione
CID 11031986
lithium;9,10-dioxoanthracene-2-carboxylic acid;hydride
CID 174801705
anthracene-9,10-dione;methylsulfinylmethane
CID 158383413
2-(9-oxofluoren-2-yl)fluoren-9-one
CID 86119721
anthracene-9,10-dione;hydrofluoride
CID 172728823
CID 67824005
CID 67824005
CID 66807709
CID 66807709
sodium;benzenesulfinic acid;fluoride
CID 174567476

Frequently Asked Questions

What is the IUPAC name of sodium;9,10-dioxoanthracene-2-sulfinic acid;hydride?
The IUPAC name of sodium;9,10-dioxoanthracene-2-sulfinic acid;hydride (CID 173405100) is sodium;9,10-dioxoanthracene-2-sulfinic acid;hydride.
What is the SMILES notation for sodium;9,10-dioxoanthracene-2-sulfinic acid;hydride?
The canonical SMILES for sodium;9,10-dioxoanthracene-2-sulfinic acid;hydride is O=C1c2ccccc2C(=O)c2cc(S(=O)O)ccc21.[H-].[Na+].
What is the InChIKey of sodium;9,10-dioxoanthracene-2-sulfinic acid;hydride?
The InChIKey is SXWPHYVMCXQEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O4S.Na.H/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(19(17)18)5-6-11(12)13;;/h1-7H,(H,17,18);;/q;+1;-1.
What are the key properties of sodium;9,10-dioxoanthracene-2-sulfinic acid;hydride?
sodium;9,10-dioxoanthracene-2-sulfinic acid;hydride has a molecular weight of 296.28 g/mol, XLogP of -0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;9,10-dioxoanthracene-2-sulfinic acid;hydride is sourced from PubChem (CID 173405100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).