disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride

C14H10Na2O8S2 — CID 173351365

IUPACdisodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride
SMILESO=C1c2cc(S(=O)(=O)O)ccc2C(=O)c2c1cccc2S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C14H8O8S2.2Na.2H/c15-13-9-2-1-3-11(24(20,21)22)12(9)14(16)8-5-4-7(6-10(8)13)23(17,18)19;;;;/h1-6H,(H,17,18,19)(H,20,21,22);;;;/q;2*+1;2*-1
InChIKeyWXCOLKJZJPBGBG-UHFFFAOYSA-N
MW416.34 g/mol
LogP-4.81
Rot. Bonds2

About disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride

disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride (PubChem CID 173351365) has the molecular formula C14H10Na2O8S2 and a molecular weight of 416.34 g/mol. Its IUPAC name is disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride.

Molecular Properties

Compound Namedisodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride
PubChem CID173351365
Molecular FormulaC14H10Na2O8S2
Molecular Weight416.34 g/mol
Exact Mass415.96
IUPAC Namedisodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride
SMILESO=C1c2cc(S(=O)(=O)O)ccc2C(=O)c2c1cccc2S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C14H8O8S2.2Na.2H/c15-13-9-2-1-3-11(24(20,21)22)12(9)14(16)8-5-4-7(6-10(8)13)23(17,18)19;;;;/h1-6H,(H,17,18,19)(H,20,21,22);;;;/q;2*+1;2*-1
InChIKeyWXCOLKJZJPBGBG-UHFFFAOYSA-N
XLogP-4.81
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 5-4.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
5-amino-9,10-dioxoanthracene-2-sulfonic acid
CID 3015518
6-nitro-9,10-dioxoanthracene-1-sulfonic acid
CID 21410236
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
CID 87729944
CID 87729944
1-[[9,10-dioxo-8-(1-sulfoethylsulfamoyl)anthracen-2-yl]sulfonylamino]ethanesulfonic acid
CID 172803052
5-methyl-9,10-dioxoanthracene-1-sulfonic acid
CID 89441677
sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid
CID 71496331
potassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate)
CID 141231244
7-chloro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463689
biphenylene-1,5-disulfonic acid
CID 165163925
sodium 8-chloro-9,10-dioxoanthracene-2-sulfonate
CID 44784325

Frequently Asked Questions

What is the IUPAC name of disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride?
The IUPAC name of disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride (CID 173351365) is disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride.
What is the SMILES notation for disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride?
The canonical SMILES for disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride is O=C1c2cc(S(=O)(=O)O)ccc2C(=O)c2c1cccc2S(=O)(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride?
The InChIKey is WXCOLKJZJPBGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O8S2.2Na.2H/c15-13-9-2-1-3-11(24(20,21)22)12(9)14(16)8-5-4-7(6-10(8)13)23(17,18)19;;;;/h1-6H,(H,17,18,19)(H,20,21,22);;;;/q;2*+1;2*-1.
What are the key properties of disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride?
disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride has a molecular weight of 416.34 g/mol, XLogP of -4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride is sourced from PubChem (CID 173351365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).