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

C21H16Br2O5S — CID 5286961

IUPAC2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
SMILESCC1=C/C(=C(\c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O
InChIInChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)20(11)24)19(14-8-12(2)21(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28/h3-10,24H,1-2H3,(H,26,27,28)/b19-14-
InChIKeyHJZFRHKAXRLQSG-RGEXLXHISA-N
MW540.23 g/mol
LogP5.32
Rot. Bonds3

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

2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid (PubChem CID 5286961) has the molecular formula C21H16Br2O5S and a molecular weight of 540.23 g/mol. Its IUPAC name is 2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
PubChem CID5286961
Molecular FormulaC21H16Br2O5S
Molecular Weight540.23 g/mol
Exact Mass537.91
IUPAC Name2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
SMILESCC1=C/C(=C(\c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O
InChIInChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)20(11)24)19(14-8-12(2)21(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28/h3-10,24H,1-2H3,(H,26,27,28)/b19-14-
InChIKeyHJZFRHKAXRLQSG-RGEXLXHISA-N
XLogP5.32
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.23
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
The IUPAC name of 2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid (CID 5286961) is 2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid is CC1=C/C(=C(\c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O.
What is the InChIKey of 2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
The InChIKey is HJZFRHKAXRLQSG-RGEXLXHISA-N. The full InChI is InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)20(11)24)19(14-8-12(2)21(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28/h3-10,24H,1-2H3,(H,26,27,28)/b19-14-.
What are the key properties of 2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid has a molecular weight of 540.23 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid is sourced from PubChem (CID 5286961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).