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

C19H14O7S — CID 5387296

IUPAC2-[(E)-(3,4-dihydroxyphenyl)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
SMILESO=C1C=C/C(=C(/c2ccc(O)c(O)c2)c2ccccc2S(=O)(=O)O)C=C1O
InChIInChI=1S/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-10,20,22-23H,(H,24,25,26)/b19-12+
InChIKeyHGPSVOAVAYJEIJ-XDHOZWIPSA-N
MW386.38 g/mol
LogP2.73
Rot. Bonds3

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

2-[(E)-(3,4-dihydroxyphenyl)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid (PubChem CID 5387296) has the molecular formula C19H14O7S and a molecular weight of 386.38 g/mol. Its IUPAC name is 2-[(E)-(3,4-dihydroxyphenyl)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-(3,4-dihydroxyphenyl)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
PubChem CID5387296
Molecular FormulaC19H14O7S
Molecular Weight386.38 g/mol
Exact Mass386.05
IUPAC Name2-[(E)-(3,4-dihydroxyphenyl)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
SMILESO=C1C=C/C(=C(/c2ccc(O)c(O)c2)c2ccccc2S(=O)(=O)O)C=C1O
InChIInChI=1S/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-10,20,22-23H,(H,24,25,26)/b19-12+
InChIKeyHGPSVOAVAYJEIJ-XDHOZWIPSA-N
XLogP2.73
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-(3,4-dihydroxyphenyl)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-(3,4-dihydroxyphenyl)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid (CID 5387296) is 2-[(E)-(3,4-dihydroxyphenyl)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-(3,4-dihydroxyphenyl)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-(3,4-dihydroxyphenyl)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid is O=C1C=C/C(=C(/c2ccc(O)c(O)c2)c2ccccc2S(=O)(=O)O)C=C1O.
What is the InChIKey of 2-[(E)-(3,4-dihydroxyphenyl)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
The InChIKey is HGPSVOAVAYJEIJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-10,20,22-23H,(H,24,25,26)/b19-12+.
What are the key properties of 2-[(E)-(3,4-dihydroxyphenyl)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid?
2-[(E)-(3,4-dihydroxyphenyl)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid has a molecular weight of 386.38 g/mol, XLogP of 2.73, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3,4-dihydroxyphenyl)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid is sourced from PubChem (CID 5387296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).