2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate

C19H12O7S-2 — CID 119078164

IUPAC2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate
SMILESO=C1C=CC(=C(c2ccc([O-])c(O)c2)c2ccccc2S(=O)(=O)O)C=C1[O-]
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)/p-2
InChIKeyHGPSVOAVAYJEIJ-UHFFFAOYSA-L
MW384.37 g/mol
LogP0.90
Rot. Bonds3

About 2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate

2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate (PubChem CID 119078164) has the molecular formula C19H12O7S-2 and a molecular weight of 384.37 g/mol. Its IUPAC name is 2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate.

Molecular Properties

Compound Name2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate
PubChem CID119078164
Molecular FormulaC19H12O7S-2
Molecular Weight384.37 g/mol
Exact Mass384.03
IUPAC Name2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate
SMILESO=C1C=CC(=C(c2ccc([O-])c(O)c2)c2ccccc2S(=O)(=O)O)C=C1[O-]
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)/p-2
InChIKeyHGPSVOAVAYJEIJ-UHFFFAOYSA-L
XLogP0.90
TPSA137.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 59075360
(4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one
CID 71193519
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
Bromophenol Blue sodium salt, Technical grade
CID 87071375
disodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
CID 131675765
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
disodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate;hydrate
CID 175647752
dicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate
CID 170844716
(4Z)-4-[(4-hydroxy-3-methylphenyl)-(2-hydroxysulfanylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-one
CID 143920557
dibutyl-[4-[[4-(dibutylamino)-3-methylphenyl]-(2-sulfophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium
CID 155613059
2,3,4,5-tetrabromo-6-[(Z)-(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
CID 66509204
[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
CID 59722344

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate?
The IUPAC name of 2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate (CID 119078164) is 2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate.
What is the SMILES notation for 2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate?
The canonical SMILES for 2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate is O=C1C=CC(=C(c2ccc([O-])c(O)c2)c2ccccc2S(=O)(=O)O)C=C1[O-].
What is the InChIKey of 2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate?
The InChIKey is HGPSVOAVAYJEIJ-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate?
2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate has a molecular weight of 384.37 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate is sourced from PubChem (CID 119078164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).