2-[(Z)-(4-hydroxy-3-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid

C26H28O5S — CID 134067323

IUPAC2-[(Z)-(4-hydroxy-3-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
SMILESCC1=CC(=O)C(C(C)C)=C/C1=C(\c1ccc(O)c(C(C)C)c1)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C26H28O5S/c1-15(2)20-13-18(10-11-23(20)27)26(19-8-6-7-9-25(19)32(29,30)31)22-14-21(16(3)4)24(28)12-17(22)5/h6-16,27H,1-5H3,(H,29,30,31)/b26-22-
InChIKeyZQSNCHHCGRWBJN-ROMGYVFFSA-N
MW452.57 g/mol
LogP5.68
Rot. Bonds5

About 2-[(Z)-(4-hydroxy-3-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid

2-[(Z)-(4-hydroxy-3-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid (PubChem CID 134067323) has the molecular formula C26H28O5S and a molecular weight of 452.57 g/mol. Its IUPAC name is 2-[(Z)-(4-hydroxy-3-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(Z)-(4-hydroxy-3-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
PubChem CID134067323
Molecular FormulaC26H28O5S
Molecular Weight452.57 g/mol
Exact Mass452.17
IUPAC Name2-[(Z)-(4-hydroxy-3-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
SMILESCC1=CC(=O)C(C(C)C)=C/C1=C(\c1ccc(O)c(C(C)C)c1)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C26H28O5S/c1-15(2)20-13-18(10-11-23(20)27)26(19-8-6-7-9-25(19)32(29,30)31)22-14-21(16(3)4)24(28)12-17(22)5/h6-16,27H,1-5H3,(H,29,30,31)/b26-22-
InChIKeyZQSNCHHCGRWBJN-ROMGYVFFSA-N
XLogP5.68
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(Z)-(4-hydroxy-3-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid with MolForge

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Related Compounds

sodium 2-bromo-4-[(E)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-3-methyl-6-propan-2-ylphenolate
CID 171137603
2-[(Z)-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 11886772
2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate
CID 119078164
Bromophenol Blue sodium salt, Technical grade
CID 87071375
2-propan-2-ylbenzenesulfonic acid;toluene
CID 159050297
4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 135600701
2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 586439
2-methylbenzenesulfonic acid
CID 6925
3-propan-2-ylbenzene-1,2-disulfonic acid
CID 21149752
4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid
CID 19033725
2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid
CID 23422379
4-methyl-3-propan-2-ylbenzenesulfonic acid
CID 18705549

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(4-hydroxy-3-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
The IUPAC name of 2-[(Z)-(4-hydroxy-3-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid (CID 134067323) is 2-[(Z)-(4-hydroxy-3-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(Z)-(4-hydroxy-3-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(Z)-(4-hydroxy-3-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid is CC1=CC(=O)C(C(C)C)=C/C1=C(\c1ccc(O)c(C(C)C)c1)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[(Z)-(4-hydroxy-3-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
The InChIKey is ZQSNCHHCGRWBJN-ROMGYVFFSA-N. The full InChI is InChI=1S/C26H28O5S/c1-15(2)20-13-18(10-11-23(20)27)26(19-8-6-7-9-25(19)32(29,30)31)22-14-21(16(3)4)24(28)12-17(22)5/h6-16,27H,1-5H3,(H,29,30,31)/b26-22-.
What are the key properties of 2-[(Z)-(4-hydroxy-3-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
2-[(Z)-(4-hydroxy-3-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid has a molecular weight of 452.57 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(4-hydroxy-3-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid is sourced from PubChem (CID 134067323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).