sodium 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

C19H9Br4NaO5S — CID 3791690

IUPACsodium 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
SMILESO=C1C(Br)=CC(=C(c2cc(Br)c(O)c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C1Br.[Na+]
InChIInChI=1S/C19H10Br4O5S.Na/c20-12-5-9(6-13(21)18(12)24)17(10-7-14(22)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28;/h1-8,24H,(H,26,27,28);/q;+1/p-1
InChIKeyTWKDJMRHSLWRFI-UHFFFAOYSA-M
MW691.95 g/mol
LogP2.77
Rot. Bonds3

About sodium 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

sodium 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate (PubChem CID 3791690) has the molecular formula C19H9Br4NaO5S and a molecular weight of 691.95 g/mol. Its IUPAC name is sodium 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
PubChem CID3791690
Molecular FormulaC19H9Br4NaO5S
Molecular Weight691.95 g/mol
Exact Mass687.68
IUPAC Namesodium 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
SMILESO=C1C(Br)=CC(=C(c2cc(Br)c(O)c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C1Br.[Na+]
InChIInChI=1S/C19H10Br4O5S.Na/c20-12-5-9(6-13(21)18(12)24)17(10-7-14(22)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28;/h1-8,24H,(H,26,27,28);/q;+1/p-1
InChIKeyTWKDJMRHSLWRFI-UHFFFAOYSA-M
XLogP2.77
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.95
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 sodium 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
The IUPAC name of sodium 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate (CID 3791690) is sodium 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate.
What is the SMILES notation for sodium 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
The canonical SMILES for sodium 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate is O=C1C(Br)=CC(=C(c2cc(Br)c(O)c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C1Br.[Na+].
What is the InChIKey of sodium 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
The InChIKey is TWKDJMRHSLWRFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H10Br4O5S.Na/c20-12-5-9(6-13(21)18(12)24)17(10-7-14(22)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28;/h1-8,24H,(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
sodium 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate has a molecular weight of 691.95 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate is sourced from PubChem (CID 3791690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).