trisodium;9,10-dioxo-3-phenoxyanthracene-1,2,4-trisulfonate;trihydrate

C20H15Na3O15S3 — CID 173432414

IUPACtrisodium;9,10-dioxo-3-phenoxyanthracene-1,2,4-trisulfonate;trihydrate
SMILESO.O.O.O=C1c2ccccc2C(=O)c2c1c(S(=O)(=O)[O-])c(Oc1ccccc1)c(S(=O)(=O)[O-])c2S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H12O12S3.3Na.3H2O/c21-15-11-8-4-5-9-12(11)16(22)14-13(15)18(33(23,24)25)17(32-10-6-2-1-3-7-10)20(35(29,30)31)19(14)34(26,27)28;;;;;;/h1-9H,(H,23,24,25)(H,26,27,28)(H,29,30,31);;;;3*1H2/q;3*+1;;;/p-3
InChIKeyXZBDUBOJJBHEJX-UHFFFAOYSA-K
MW660.50 g/mol
LogP-10.50
Rot. Bonds5

About trisodium;9,10-dioxo-3-phenoxyanthracene-1,2,4-trisulfonate;trihydrate

trisodium;9,10-dioxo-3-phenoxyanthracene-1,2,4-trisulfonate;trihydrate (PubChem CID 173432414) has the molecular formula C20H15Na3O15S3 and a molecular weight of 660.50 g/mol. Its IUPAC name is trisodium;9,10-dioxo-3-phenoxyanthracene-1,2,4-trisulfonate;trihydrate.

Molecular Properties

Compound Nametrisodium;9,10-dioxo-3-phenoxyanthracene-1,2,4-trisulfonate;trihydrate
PubChem CID173432414
Molecular FormulaC20H15Na3O15S3
Molecular Weight660.50 g/mol
Exact Mass659.93
IUPAC Nametrisodium;9,10-dioxo-3-phenoxyanthracene-1,2,4-trisulfonate;trihydrate
SMILESO.O.O.O=C1c2ccccc2C(=O)c2c1c(S(=O)(=O)[O-])c(Oc1ccccc1)c(S(=O)(=O)[O-])c2S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H12O12S3.3Na.3H2O/c21-15-11-8-4-5-9-12(11)16(22)14-13(15)18(33(23,24)25)17(32-10-6-2-1-3-7-10)20(35(29,30)31)19(14)34(26,27)28;;;;;;/h1-9H,(H,23,24,25)(H,26,27,28)(H,29,30,31);;;;3*1H2/q;3*+1;;;/p-3
InChIKeyXZBDUBOJJBHEJX-UHFFFAOYSA-K
XLogP-10.50
TPSA309.47 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.50
LogP ≤ 5-10.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 trisodium;9,10-dioxo-3-phenoxyanthracene-1,2,4-trisulfonate;trihydrate?
The IUPAC name of trisodium;9,10-dioxo-3-phenoxyanthracene-1,2,4-trisulfonate;trihydrate (CID 173432414) is trisodium;9,10-dioxo-3-phenoxyanthracene-1,2,4-trisulfonate;trihydrate.
What is the SMILES notation for trisodium;9,10-dioxo-3-phenoxyanthracene-1,2,4-trisulfonate;trihydrate?
The canonical SMILES for trisodium;9,10-dioxo-3-phenoxyanthracene-1,2,4-trisulfonate;trihydrate is O.O.O.O=C1c2ccccc2C(=O)c2c1c(S(=O)(=O)[O-])c(Oc1ccccc1)c(S(=O)(=O)[O-])c2S(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;9,10-dioxo-3-phenoxyanthracene-1,2,4-trisulfonate;trihydrate?
The InChIKey is XZBDUBOJJBHEJX-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H12O12S3.3Na.3H2O/c21-15-11-8-4-5-9-12(11)16(22)14-13(15)18(33(23,24)25)17(32-10-6-2-1-3-7-10)20(35(29,30)31)19(14)34(26,27)28;;;;;;/h1-9H,(H,23,24,25)(H,26,27,28)(H,29,30,31);;;;3*1H2/q;3*+1;;;/p-3.
What are the key properties of trisodium;9,10-dioxo-3-phenoxyanthracene-1,2,4-trisulfonate;trihydrate?
trisodium;9,10-dioxo-3-phenoxyanthracene-1,2,4-trisulfonate;trihydrate has a molecular weight of 660.50 g/mol, XLogP of -10.50, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;9,10-dioxo-3-phenoxyanthracene-1,2,4-trisulfonate;trihydrate is sourced from PubChem (CID 173432414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).