sodium 2-[(E)-(4-hydroxy-2-methylphenyl)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

C21H17NaO5S — CID 23719920

IUPACsodium 2-[(E)-(4-hydroxy-2-methylphenyl)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
SMILESCC1=CC(=O)C=C/C1=C(/c1ccc(O)cc1C)c1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H18O5S.Na/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26;/h3-12,22H,1-2H3,(H,24,25,26);/q;+1/p-1/b21-18+;
InChIKeyBYQJYOOKENJSNK-GOSREXKOSA-M
MW404.42 g/mol
LogP0.50
Rot. Bonds3

About sodium 2-[(E)-(4-hydroxy-2-methylphenyl)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

sodium 2-[(E)-(4-hydroxy-2-methylphenyl)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate (PubChem CID 23719920) has the molecular formula C21H17NaO5S and a molecular weight of 404.42 g/mol. Its IUPAC name is sodium 2-[(E)-(4-hydroxy-2-methylphenyl)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 2-[(E)-(4-hydroxy-2-methylphenyl)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
PubChem CID23719920
Molecular FormulaC21H17NaO5S
Molecular Weight404.42 g/mol
Exact Mass404.07
IUPAC Namesodium 2-[(E)-(4-hydroxy-2-methylphenyl)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
SMILESCC1=CC(=O)C=C/C1=C(/c1ccc(O)cc1C)c1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H18O5S.Na/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26;/h3-12,22H,1-2H3,(H,24,25,26);/q;+1/p-1/b21-18+;
InChIKeyBYQJYOOKENJSNK-GOSREXKOSA-M
XLogP0.50
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(E)-(4-hydroxy-2-methylphenyl)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
The IUPAC name of sodium 2-[(E)-(4-hydroxy-2-methylphenyl)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate (CID 23719920) is sodium 2-[(E)-(4-hydroxy-2-methylphenyl)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate.
What is the SMILES notation for sodium 2-[(E)-(4-hydroxy-2-methylphenyl)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
The canonical SMILES for sodium 2-[(E)-(4-hydroxy-2-methylphenyl)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate is CC1=CC(=O)C=C/C1=C(/c1ccc(O)cc1C)c1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[(E)-(4-hydroxy-2-methylphenyl)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
The InChIKey is BYQJYOOKENJSNK-GOSREXKOSA-M. The full InChI is InChI=1S/C21H18O5S.Na/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26;/h3-12,22H,1-2H3,(H,24,25,26);/q;+1/p-1/b21-18+;.
What are the key properties of sodium 2-[(E)-(4-hydroxy-2-methylphenyl)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
sodium 2-[(E)-(4-hydroxy-2-methylphenyl)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate has a molecular weight of 404.42 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(E)-(4-hydroxy-2-methylphenyl)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate is sourced from PubChem (CID 23719920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).