9,10-dioxoanthracene-2,7-disulfonate

C14H6O8S2-2 — CID 3731589

IUPAC9,10-dioxoanthracene-2,7-disulfonate
SMILESO=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C14H8O8S2/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)12-6-8(24(20,21)22)2-4-10(12)13/h1-6H,(H,17,18,19)(H,20,21,22)/p-2
InChIKeyOKONMFPEKSWGEU-UHFFFAOYSA-L
MW366.33 g/mol
LogP0.27
Rot. Bonds2

About 9,10-dioxoanthracene-2,7-disulfonate

9,10-dioxoanthracene-2,7-disulfonate (PubChem CID 3731589) has the molecular formula C14H6O8S2-2 and a molecular weight of 366.33 g/mol. Its IUPAC name is 9,10-dioxoanthracene-2,7-disulfonate.

Molecular Properties

Compound Name9,10-dioxoanthracene-2,7-disulfonate
PubChem CID3731589
Molecular FormulaC14H6O8S2-2
Molecular Weight366.33 g/mol
Exact Mass365.95
IUPAC Name9,10-dioxoanthracene-2,7-disulfonate
SMILESO=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C14H8O8S2/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)12-6-8(24(20,21)22)2-4-10(12)13/h1-6H,(H,17,18,19)(H,20,21,22)/p-2
InChIKeyOKONMFPEKSWGEU-UHFFFAOYSA-L
XLogP0.27
TPSA148.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

bis(9,10-dioxoanthracene-2-sulfonate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium
CID 21408147
disodium;1-amino-9,10-dioxoanthracene-2,6-disulfonate
CID 44784328
sodium 8-chloro-9,10-dioxoanthracene-2-sulfonate
CID 44784325
2-N,7-N-ditert-butyl-9-oxofluorene-2,7-disulfonamide
CID 1121755
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
sodium 4-(9,10-dioxophenanthren-2-yl)benzenesulfonate
CID 140610885
disodium;9H-fluorene-2,7-disulfonate
CID 21178460
acetonitrile;copper(1+);bis(2,9-dimethyl-1,10-phenanthroline);9,10-dioxoanthracene-2-sulfonate
CID 139130963
N-ethyl-9,10-dioxoanthracene-2-sulfonamide
CID 16832109
disodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate
CID 172846316
7-chloro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463689
9,10-dioxo-6-sulfoanthracene-2-carboxylic acid
CID 20530067

Frequently Asked Questions

What is the IUPAC name of 9,10-dioxoanthracene-2,7-disulfonate?
The IUPAC name of 9,10-dioxoanthracene-2,7-disulfonate (CID 3731589) is 9,10-dioxoanthracene-2,7-disulfonate.
What is the SMILES notation for 9,10-dioxoanthracene-2,7-disulfonate?
The canonical SMILES for 9,10-dioxoanthracene-2,7-disulfonate is O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2cc(S(=O)(=O)[O-])ccc21.
What is the InChIKey of 9,10-dioxoanthracene-2,7-disulfonate?
The InChIKey is OKONMFPEKSWGEU-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H8O8S2/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)12-6-8(24(20,21)22)2-4-10(12)13/h1-6H,(H,17,18,19)(H,20,21,22)/p-2.
What are the key properties of 9,10-dioxoanthracene-2,7-disulfonate?
9,10-dioxoanthracene-2,7-disulfonate has a molecular weight of 366.33 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxoanthracene-2,7-disulfonate is sourced from PubChem (CID 3731589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).