sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid

C14H9NNaO7S+ — CID 54601699

IUPACsodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(O)c(S(=O)(=O)O)c(O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C14H9NO7S.Na/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);/q;+1
InChIKeyIFSXZLJQEKGQAF-UHFFFAOYSA-N
MW358.28 g/mol
LogP-2.29
Rot. Bonds1

About sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid

sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 54601699) has the molecular formula C14H9NNaO7S+ and a molecular weight of 358.28 g/mol. Its IUPAC name is sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Namesodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID54601699
Molecular FormulaC14H9NNaO7S+
Molecular Weight358.28 g/mol
Exact Mass358.00
IUPAC Namesodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(O)c(S(=O)(=O)O)c(O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C14H9NO7S.Na/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);/q;+1
InChIKeyIFSXZLJQEKGQAF-UHFFFAOYSA-N
XLogP-2.29
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 5-2.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid with MolForge

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Related Compounds

2-anthracenesulfonic acid, 4,8-diamino-9,10-dihydro-1,5-dihydroxy-9,10-dioxo-, monosodium salt
CID 23691993
Nuclear Fast Red
CID 23677995
Alizarine Saphirol SE
CID 16528
1-Amino-2,4-dihydroxyanthraquinone
CID 6682
4,8-Diamino-9,10-dihydro-1,5-dihydroxy-9,10-dioxo-2,6-anthracenedisulfonic acid
CID 67196
Nuclear fast red free acid
CID 72752
2,7-anthracenedisulfonic acid, 4,5-diamino-9,10-dihydro-1,8-dihydroxy-9,10-dioxo-, disodium salt
CID 80743
4,5-Diamino-9,10-dihydro-1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulphonic acid
CID 80744
Airedale Blue B
CID 54598391
Sodium 4,8-diamino-5-hydroxy-9,10-dioxo-6-sulfoanthracen-1-olate
CID 101650313
C14H8NNaO7S
CID 101661411
4-Amino-3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
CID 129639897

Frequently Asked Questions

What is the IUPAC name of sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid (CID 54601699) is sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(O)c(S(=O)(=O)O)c(O)c2c1C(=O)c1ccccc1C2=O.[Na+].
What is the InChIKey of sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is IFSXZLJQEKGQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO7S.Na/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);/q;+1.
What are the key properties of sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 358.28 g/mol, XLogP of -2.29, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 54601699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).