9,10-dioxoanthracene-1,3,6,8-tetrasulfonic acid

C14H8O14S4 — CID 154109309

IUPAC9,10-dioxoanthracene-1,3,6,8-tetrasulfonic acid
SMILESO=C1c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2C(=O)c2c1cc(S(=O)(=O)O)cc2S(=O)(=O)O
InChIInChI=1S/C14H8O14S4/c15-13-7-1-5(29(17,18)19)3-9(31(23,24)25)11(7)14(16)12-8(13)2-6(30(20,21)22)4-10(12)32(26,27)28/h1-4H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyJQXSHVKFRPRRHE-UHFFFAOYSA-N
MW528.47 g/mol
LogP-0.55
Rot. Bonds4

About 9,10-dioxoanthracene-1,3,6,8-tetrasulfonic acid

9,10-dioxoanthracene-1,3,6,8-tetrasulfonic acid (PubChem CID 154109309) has the molecular formula C14H8O14S4 and a molecular weight of 528.47 g/mol. Its IUPAC name is 9,10-dioxoanthracene-1,3,6,8-tetrasulfonic acid.

Molecular Properties

Compound Name9,10-dioxoanthracene-1,3,6,8-tetrasulfonic acid
PubChem CID154109309
Molecular FormulaC14H8O14S4
Molecular Weight528.47 g/mol
Exact Mass527.88
IUPAC Name9,10-dioxoanthracene-1,3,6,8-tetrasulfonic acid
SMILESO=C1c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2C(=O)c2c1cc(S(=O)(=O)O)cc2S(=O)(=O)O
InChIInChI=1S/C14H8O14S4/c15-13-7-1-5(29(17,18)19)3-9(31(23,24)25)11(7)14(16)12-8(13)2-6(30(20,21)22)4-10(12)32(26,27)28/h1-4H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyJQXSHVKFRPRRHE-UHFFFAOYSA-N
XLogP-0.55
TPSA251.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.47
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid
CID 53421935
CID 87729944
CID 87729944
disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride
CID 173351365
2-hydroxy-3,5-disulfobenzoic acid
CID 23422677
2-iodylbenzene-1,3,5-trisulfonic acid
CID 23357595
sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
CID 172995228
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,14,16,23,25,32,34-octasulfonic acid
CID 137282649
9,10-dioxo-6-sulfoanthracene-2-carboxylic acid
CID 20530067
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
5,6-diiminonaphthalene-1,3-disulfonic acid
CID 20703048
lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
CID 131882672
CID 131882672

Frequently Asked Questions

What is the IUPAC name of 9,10-dioxoanthracene-1,3,6,8-tetrasulfonic acid?
The IUPAC name of 9,10-dioxoanthracene-1,3,6,8-tetrasulfonic acid (CID 154109309) is 9,10-dioxoanthracene-1,3,6,8-tetrasulfonic acid.
What is the SMILES notation for 9,10-dioxoanthracene-1,3,6,8-tetrasulfonic acid?
The canonical SMILES for 9,10-dioxoanthracene-1,3,6,8-tetrasulfonic acid is O=C1c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2C(=O)c2c1cc(S(=O)(=O)O)cc2S(=O)(=O)O.
What is the InChIKey of 9,10-dioxoanthracene-1,3,6,8-tetrasulfonic acid?
The InChIKey is JQXSHVKFRPRRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O14S4/c15-13-7-1-5(29(17,18)19)3-9(31(23,24)25)11(7)14(16)12-8(13)2-6(30(20,21)22)4-10(12)32(26,27)28/h1-4H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28).
What are the key properties of 9,10-dioxoanthracene-1,3,6,8-tetrasulfonic acid?
9,10-dioxoanthracene-1,3,6,8-tetrasulfonic acid has a molecular weight of 528.47 g/mol, XLogP of -0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxoanthracene-1,3,6,8-tetrasulfonic acid is sourced from PubChem (CID 154109309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).