disodium;9,10-dioxo-2-phenoxyanthracene-1,3-disulfonate

C20H10Na2O9S2 — CID 88746450

IUPACdisodium;9,10-dioxo-2-phenoxyanthracene-1,3-disulfonate
SMILESO=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(Oc1ccccc1)c2S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H12O9S2.2Na/c21-17-12-8-4-5-9-13(12)18(22)16-14(17)10-15(30(23,24)25)19(20(16)31(26,27)28)29-11-6-2-1-3-7-11;;/h1-10H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
InChIKeyBEMVGXHQXLRVMC-UHFFFAOYSA-L
MW504.41 g/mol
LogP-3.93
Rot. Bonds4

About disodium;9,10-dioxo-2-phenoxyanthracene-1,3-disulfonate

disodium;9,10-dioxo-2-phenoxyanthracene-1,3-disulfonate (PubChem CID 88746450) has the molecular formula C20H10Na2O9S2 and a molecular weight of 504.41 g/mol. Its IUPAC name is disodium;9,10-dioxo-2-phenoxyanthracene-1,3-disulfonate.

Molecular Properties

Compound Namedisodium;9,10-dioxo-2-phenoxyanthracene-1,3-disulfonate
PubChem CID88746450
Molecular FormulaC20H10Na2O9S2
Molecular Weight504.41 g/mol
Exact Mass503.96
IUPAC Namedisodium;9,10-dioxo-2-phenoxyanthracene-1,3-disulfonate
SMILESO=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(Oc1ccccc1)c2S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H12O9S2.2Na/c21-17-12-8-4-5-9-13(12)18(22)16-14(17)10-15(30(23,24)25)19(20(16)31(26,27)28)29-11-6-2-1-3-7-11;;/h1-10H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
InChIKeyBEMVGXHQXLRVMC-UHFFFAOYSA-L
XLogP-3.93
TPSA157.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 5-3.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of disodium;9,10-dioxo-2-phenoxyanthracene-1,3-disulfonate?
The IUPAC name of disodium;9,10-dioxo-2-phenoxyanthracene-1,3-disulfonate (CID 88746450) is disodium;9,10-dioxo-2-phenoxyanthracene-1,3-disulfonate.
What is the SMILES notation for disodium;9,10-dioxo-2-phenoxyanthracene-1,3-disulfonate?
The canonical SMILES for disodium;9,10-dioxo-2-phenoxyanthracene-1,3-disulfonate is O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(Oc1ccccc1)c2S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;9,10-dioxo-2-phenoxyanthracene-1,3-disulfonate?
The InChIKey is BEMVGXHQXLRVMC-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H12O9S2.2Na/c21-17-12-8-4-5-9-13(12)18(22)16-14(17)10-15(30(23,24)25)19(20(16)31(26,27)28)29-11-6-2-1-3-7-11;;/h1-10H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2.
What are the key properties of disodium;9,10-dioxo-2-phenoxyanthracene-1,3-disulfonate?
disodium;9,10-dioxo-2-phenoxyanthracene-1,3-disulfonate has a molecular weight of 504.41 g/mol, XLogP of -3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;9,10-dioxo-2-phenoxyanthracene-1,3-disulfonate is sourced from PubChem (CID 88746450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).