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

C21H18O5S — CID 625572

IUPAC2-[(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
SMILESCC1=CC(=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)
InChIKeyDYXFNDRXWAWZBN-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.83
Rot. Bonds3

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

2-[(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid (PubChem CID 625572) has the molecular formula C21H18O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
PubChem CID625572
Molecular FormulaC21H18O5S
Molecular Weight382.44 g/mol
Exact Mass382.09
IUPAC Name2-[(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
SMILESCC1=CC(=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)
InChIKeyDYXFNDRXWAWZBN-UHFFFAOYSA-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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Related Compounds

Cresol Red
CID 73013
Phenol red sodium
CID 4013450
m-cresol purple sodium salt
CID 23719920
4-((4-Hydroxy-3-methylphenyl)(4-hydroxyphenyl)methylene)cyclohexa-2,5-dien-1-one
CID 120307
Pyrocatecholsulfonephthalein
CID 5387296
Einecs 305-043-1
CID 23665568
Bromcresol Purple sodium
CID 3830446
2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
CID 5286961
2-((4-Hydroxyphenyl)(4-oxocyclohexa-2,5-dienylidene)methyl)benzenesulfonic acid
CID 438070
2-[(4-Hydroxy-3-methylphenyl)(3-methyl-4-oxocyclohexa-2,5-dienylidene)methyl]b enzenesulfonic acid
CID 6537137
2-{[4-Hydroxy-2-methyl-5-(methylethyl)phenyl][2-methyl-5-(methylethyl)-4-oxocy clohexa-2,5-dienylidene]methyl}benzenesulfonic acid
CID 5833798
Bromocresol purple (sodium salt)
CID 221518

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
The IUPAC name of 2-[(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid (CID 625572) is 2-[(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid is CC1=CC(=C(c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O.
What is the InChIKey of 2-[(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
The InChIKey is DYXFNDRXWAWZBN-UHFFFAOYSA-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).
What are the key properties of 2-[(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
2-[(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-[(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid is sourced from PubChem (CID 625572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).