sodium 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate

C14H11NaO6S — CID 23674885

IUPACsodium 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate
SMILESCOc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H12O6S.Na/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9;/h2-8,15H,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyKJCLYACXIWMFCC-UHFFFAOYSA-M
MW330.29 g/mol
LogP-1.46
Rot. Bonds4

About sodium 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate

sodium 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate (PubChem CID 23674885) has the molecular formula C14H11NaO6S and a molecular weight of 330.29 g/mol. Its IUPAC name is sodium 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate.

Molecular Properties

Compound Namesodium 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate
PubChem CID23674885
Molecular FormulaC14H11NaO6S
Molecular Weight330.29 g/mol
Exact Mass330.02
IUPAC Namesodium 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate
SMILESCOc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H12O6S.Na/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9;/h2-8,15H,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyKJCLYACXIWMFCC-UHFFFAOYSA-M
XLogP-1.46
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate?
The IUPAC name of sodium 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate (CID 23674885) is sodium 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate.
What is the SMILES notation for sodium 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate?
The canonical SMILES for sodium 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate is COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate?
The InChIKey is KJCLYACXIWMFCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12O6S.Na/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9;/h2-8,15H,1H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate?
sodium 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate has a molecular weight of 330.29 g/mol, XLogP of -1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate is sourced from PubChem (CID 23674885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).