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

C19H12Cl2O5S — CID 11973043

IUPAC2-[(E)-(3-chloro-4-hydroxyphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
SMILESO=C1C=C/C(=C(/c2ccc(O)c(Cl)c2)c2ccccc2S(=O)(=O)O)C=C1Cl
InChIInChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-10,22H,(H,24,25,26)/b19-12+
InChIKeyQXTPRQZMDKBTAI-XDHOZWIPSA-N
MW423.27 g/mol
LogP4.36
Rot. Bonds3

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

2-[(E)-(3-chloro-4-hydroxyphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid (PubChem CID 11973043) has the molecular formula C19H12Cl2O5S and a molecular weight of 423.27 g/mol. Its IUPAC name is 2-[(E)-(3-chloro-4-hydroxyphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-(3-chloro-4-hydroxyphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
PubChem CID11973043
Molecular FormulaC19H12Cl2O5S
Molecular Weight423.27 g/mol
Exact Mass421.98
IUPAC Name2-[(E)-(3-chloro-4-hydroxyphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
SMILESO=C1C=C/C(=C(/c2ccc(O)c(Cl)c2)c2ccccc2S(=O)(=O)O)C=C1Cl
InChIInChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-10,22H,(H,24,25,26)/b19-12+
InChIKeyQXTPRQZMDKBTAI-XDHOZWIPSA-N
XLogP4.36
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 54.36
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-[(E)-(3-chloro-4-hydroxyphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-(3-chloro-4-hydroxyphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid (CID 11973043) is 2-[(E)-(3-chloro-4-hydroxyphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-(3-chloro-4-hydroxyphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-(3-chloro-4-hydroxyphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid is O=C1C=C/C(=C(/c2ccc(O)c(Cl)c2)c2ccccc2S(=O)(=O)O)C=C1Cl.
What is the InChIKey of 2-[(E)-(3-chloro-4-hydroxyphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
The InChIKey is QXTPRQZMDKBTAI-XDHOZWIPSA-N. The full InChI is InChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-10,22H,(H,24,25,26)/b19-12+.
What are the key properties of 2-[(E)-(3-chloro-4-hydroxyphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
2-[(E)-(3-chloro-4-hydroxyphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid has a molecular weight of 423.27 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3-chloro-4-hydroxyphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid is sourced from PubChem (CID 11973043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).