sodium 9-methoxy-1-methyl-6-oxo-3-sulfooxybenzo[c]chromen-7-olate

C15H11NaO8S — CID 102221306

IUPACsodium 9-methoxy-1-methyl-6-oxo-3-sulfooxybenzo[c]chromen-7-olate
SMILESCOc1cc([O-])c2c(=O)oc3cc(OS(=O)(=O)O)cc(C)c3c2c1.[Na+]
InChIInChI=1S/C15H12O8S.Na/c1-7-3-9(23-24(18,19)20)6-12-13(7)10-4-8(21-2)5-11(16)14(10)15(17)22-12;/h3-6,16H,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKeyYJMKIQKYBKWKNL-UHFFFAOYSA-M
MW374.30 g/mol
LogP-1.48
Rot. Bonds3

About sodium 9-methoxy-1-methyl-6-oxo-3-sulfooxybenzo[c]chromen-7-olate

sodium 9-methoxy-1-methyl-6-oxo-3-sulfooxybenzo[c]chromen-7-olate (PubChem CID 102221306) has the molecular formula C15H11NaO8S and a molecular weight of 374.30 g/mol. Its IUPAC name is sodium 9-methoxy-1-methyl-6-oxo-3-sulfooxybenzo[c]chromen-7-olate.

Molecular Properties

Compound Namesodium 9-methoxy-1-methyl-6-oxo-3-sulfooxybenzo[c]chromen-7-olate
PubChem CID102221306
Molecular FormulaC15H11NaO8S
Molecular Weight374.30 g/mol
Exact Mass374.01
IUPAC Namesodium 9-methoxy-1-methyl-6-oxo-3-sulfooxybenzo[c]chromen-7-olate
SMILESCOc1cc([O-])c2c(=O)oc3cc(OS(=O)(=O)O)cc(C)c3c2c1.[Na+]
InChIInChI=1S/C15H12O8S.Na/c1-7-3-9(23-24(18,19)20)6-12-13(7)10-4-8(21-2)5-11(16)14(10)15(17)22-12;/h3-6,16H,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKeyYJMKIQKYBKWKNL-UHFFFAOYSA-M
XLogP-1.48
TPSA126.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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 9-methoxy-1-methyl-6-oxo-3-sulfooxybenzo[c]chromen-7-olate?
The IUPAC name of sodium 9-methoxy-1-methyl-6-oxo-3-sulfooxybenzo[c]chromen-7-olate (CID 102221306) is sodium 9-methoxy-1-methyl-6-oxo-3-sulfooxybenzo[c]chromen-7-olate.
What is the SMILES notation for sodium 9-methoxy-1-methyl-6-oxo-3-sulfooxybenzo[c]chromen-7-olate?
The canonical SMILES for sodium 9-methoxy-1-methyl-6-oxo-3-sulfooxybenzo[c]chromen-7-olate is COc1cc([O-])c2c(=O)oc3cc(OS(=O)(=O)O)cc(C)c3c2c1.[Na+].
What is the InChIKey of sodium 9-methoxy-1-methyl-6-oxo-3-sulfooxybenzo[c]chromen-7-olate?
The InChIKey is YJMKIQKYBKWKNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12O8S.Na/c1-7-3-9(23-24(18,19)20)6-12-13(7)10-4-8(21-2)5-11(16)14(10)15(17)22-12;/h3-6,16H,1-2H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 9-methoxy-1-methyl-6-oxo-3-sulfooxybenzo[c]chromen-7-olate?
sodium 9-methoxy-1-methyl-6-oxo-3-sulfooxybenzo[c]chromen-7-olate has a molecular weight of 374.30 g/mol, XLogP of -1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9-methoxy-1-methyl-6-oxo-3-sulfooxybenzo[c]chromen-7-olate is sourced from PubChem (CID 102221306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).