sodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate

C15H13NaO8S — CID 23678865

IUPACsodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate
SMILESCOc1ccc(C(=O)c2cc(S(=O)(=O)[O-])c(OC)cc2O)c(O)c1.[Na+]
InChIInChI=1S/C15H14O8S.Na/c1-22-8-3-4-9(11(16)5-8)15(18)10-6-14(24(19,20)21)13(23-2)7-12(10)17;/h3-7,16-17H,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyNHZIBLPDGIARQC-UHFFFAOYSA-M
MW376.32 g/mol
LogP-1.75
Rot. Bonds5

About sodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate

sodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate (PubChem CID 23678865) has the molecular formula C15H13NaO8S and a molecular weight of 376.32 g/mol. Its IUPAC name is sodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate.

Molecular Properties

Compound Namesodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate
PubChem CID23678865
Molecular FormulaC15H13NaO8S
Molecular Weight376.32 g/mol
Exact Mass376.02
IUPAC Namesodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate
SMILESCOc1ccc(C(=O)c2cc(S(=O)(=O)[O-])c(OC)cc2O)c(O)c1.[Na+]
InChIInChI=1S/C15H14O8S.Na/c1-22-8-3-4-9(11(16)5-8)15(18)10-6-14(24(19,20)21)13(23-2)7-12(10)17;/h3-7,16-17H,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyNHZIBLPDGIARQC-UHFFFAOYSA-M
XLogP-1.75
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 5-1.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate?
The IUPAC name of sodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate (CID 23678865) is sodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate.
What is the SMILES notation for sodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate?
The canonical SMILES for sodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate is COc1ccc(C(=O)c2cc(S(=O)(=O)[O-])c(OC)cc2O)c(O)c1.[Na+].
What is the InChIKey of sodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate?
The InChIKey is NHZIBLPDGIARQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14O8S.Na/c1-22-8-3-4-9(11(16)5-8)15(18)10-6-14(24(19,20)21)13(23-2)7-12(10)17;/h3-7,16-17H,1-2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate?
sodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate has a molecular weight of 376.32 g/mol, XLogP of -1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonate is sourced from PubChem (CID 23678865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).