2-[(E)-(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid

C21H18O5S — CID 6537137

IUPAC2-[(E)-(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
SMILESCC1=C/C(=C(\c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O
InChIInChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26/h3-12,22H,1-2H3,(H,24,25,26)/b21-16+
InChIKeyDYXFNDRXWAWZBN-LTGZKZEYSA-N
MW382.44 g/mol
LogP3.83
Rot. Bonds3

About 2-[(E)-(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid

2-[(E)-(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid (PubChem CID 6537137) has the molecular formula C21H18O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[(E)-(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
PubChem CID6537137
Molecular FormulaC21H18O5S
Molecular Weight382.44 g/mol
Exact Mass382.09
IUPAC Name2-[(E)-(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
SMILESCC1=C/C(=C(\c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O
InChIInChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26/h3-12,22H,1-2H3,(H,24,25,26)/b21-16+
InChIKeyDYXFNDRXWAWZBN-LTGZKZEYSA-N
XLogP3.83
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(E)-(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid (CID 6537137) is 2-[(E)-(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid is CC1=C/C(=C(\c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O.
What is the InChIKey of 2-[(E)-(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
The InChIKey is DYXFNDRXWAWZBN-LTGZKZEYSA-N. The full InChI is InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26/h3-12,22H,1-2H3,(H,24,25,26)/b21-16+.
What are the key properties of 2-[(E)-(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
2-[(E)-(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid has a molecular weight of 382.44 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid is sourced from PubChem (CID 6537137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).