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

C14H8NNaO7S — CID 23677995

IUPACsodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
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/p-1
InChIKeyIFSXZLJQEKGQAF-UHFFFAOYSA-M
MW357.28 g/mol
LogP-2.64
Rot. Bonds1

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

sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate (PubChem CID 23677995) has the molecular formula C14H8NNaO7S and a molecular weight of 357.28 g/mol. Its IUPAC name is sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
PubChem CID23677995
Molecular FormulaC14H8NNaO7S
Molecular Weight357.28 g/mol
Exact Mass356.99
IUPAC Namesodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
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/p-1
InChIKeyIFSXZLJQEKGQAF-UHFFFAOYSA-M
XLogP-2.64
TPSA157.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 5-2.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate (CID 23677995) is sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate 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-sulfonate?
The InChIKey is IFSXZLJQEKGQAF-UHFFFAOYSA-M. 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/p-1.
What are the key properties of sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 357.28 g/mol, XLogP of -2.64, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 23677995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).