sodium 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate

C21H14NNaO6S — CID 23669622

IUPACsodium 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate
SMILESCc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C21H15NO6S.Na/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25;/h2-10,22-23H,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyGTKIEPUIFBBXJQ-UHFFFAOYSA-M
MW431.40 g/mol
LogP0.13
Rot. Bonds3

About sodium 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate

sodium 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate (PubChem CID 23669622) has the molecular formula C21H14NNaO6S and a molecular weight of 431.40 g/mol. Its IUPAC name is sodium 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate
PubChem CID23669622
Molecular FormulaC21H14NNaO6S
Molecular Weight431.40 g/mol
Exact Mass431.04
IUPAC Namesodium 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate
SMILESCc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C21H15NO6S.Na/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25;/h2-10,22-23H,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyGTKIEPUIFBBXJQ-UHFFFAOYSA-M
XLogP0.13
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 50.13
H-Bond Donors ≤ 52
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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate?
The IUPAC name of sodium 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate (CID 23669622) is sodium 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate.
What is the SMILES notation for sodium 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate?
The canonical SMILES for sodium 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate is Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate?
The InChIKey is GTKIEPUIFBBXJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15NO6S.Na/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25;/h2-10,22-23H,1H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate?
sodium 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate has a molecular weight of 431.40 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate is sourced from PubChem (CID 23669622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).