sodium 1-amino-4-(3-ethenylsulfonylanilino)-9,10-dioxoanthracene-2-sulfonate

C22H15N2NaO7S2 — CID 23672572

IUPACsodium 1-amino-4-(3-ethenylsulfonylanilino)-9,10-dioxoanthracene-2-sulfonate
SMILESC=CS(=O)(=O)c1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIInChI=1S/C22H16N2O7S2.Na/c1-2-32(27,28)13-7-5-6-12(10-13)24-16-11-17(33(29,30)31)20(23)19-18(16)21(25)14-8-3-4-9-15(14)22(19)26;/h2-11,24H,1,23H2,(H,29,30,31);/q;+1/p-1
InChIKeyANOULJGZTVOIFB-UHFFFAOYSA-M
MW506.49 g/mol
LogP-0.39
Rot. Bonds5

About sodium 1-amino-4-(3-ethenylsulfonylanilino)-9,10-dioxoanthracene-2-sulfonate

sodium 1-amino-4-(3-ethenylsulfonylanilino)-9,10-dioxoanthracene-2-sulfonate (PubChem CID 23672572) has the molecular formula C22H15N2NaO7S2 and a molecular weight of 506.49 g/mol. Its IUPAC name is sodium 1-amino-4-(3-ethenylsulfonylanilino)-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-4-(3-ethenylsulfonylanilino)-9,10-dioxoanthracene-2-sulfonate
PubChem CID23672572
Molecular FormulaC22H15N2NaO7S2
Molecular Weight506.49 g/mol
Exact Mass506.02
IUPAC Namesodium 1-amino-4-(3-ethenylsulfonylanilino)-9,10-dioxoanthracene-2-sulfonate
SMILESC=CS(=O)(=O)c1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIInChI=1S/C22H16N2O7S2.Na/c1-2-32(27,28)13-7-5-6-12(10-13)24-16-11-17(33(29,30)31)20(23)19-18(16)21(25)14-8-3-4-9-15(14)22(19)26;/h2-11,24H,1,23H2,(H,29,30,31);/q;+1/p-1
InChIKeyANOULJGZTVOIFB-UHFFFAOYSA-M
XLogP-0.39
TPSA163.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1-amino-4-(3-ethenylsulfonylanilino)-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 1-amino-4-(3-ethenylsulfonylanilino)-9,10-dioxoanthracene-2-sulfonate (CID 23672572) is sodium 1-amino-4-(3-ethenylsulfonylanilino)-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 1-amino-4-(3-ethenylsulfonylanilino)-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 1-amino-4-(3-ethenylsulfonylanilino)-9,10-dioxoanthracene-2-sulfonate is C=CS(=O)(=O)c1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+].
What is the InChIKey of sodium 1-amino-4-(3-ethenylsulfonylanilino)-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is ANOULJGZTVOIFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H16N2O7S2.Na/c1-2-32(27,28)13-7-5-6-12(10-13)24-16-11-17(33(29,30)31)20(23)19-18(16)21(25)14-8-3-4-9-15(14)22(19)26;/h2-11,24H,1,23H2,(H,29,30,31);/q;+1/p-1.
What are the key properties of sodium 1-amino-4-(3-ethenylsulfonylanilino)-9,10-dioxoanthracene-2-sulfonate?
sodium 1-amino-4-(3-ethenylsulfonylanilino)-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 506.49 g/mol, XLogP of -0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-4-(3-ethenylsulfonylanilino)-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 23672572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).