disodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate

C20H8Br4Na2O10S2 — CID 131675765

IUPACdisodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
SMILESO=C1C=C/C(=C(\c2ccc([O-])c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c2C(=O)[O-])C=C1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C20H10Br4O10S2.2Na/c21-16-14(15(20(27)28)17(22)19(24)18(16)23)13(7-1-3-9(25)11(5-7)35(29,30)31)8-2-4-10(26)12(6-8)36(32,33)34;;/h1-6,25H,(H,27,28)(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b13-8-;;
InChIKeyHXUITPQMHVLBNV-KEZMYAPCSA-L
MW838.00 g/mol
LogP-2.86
Rot. Bonds5

About disodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate

disodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate (PubChem CID 131675765) has the molecular formula C20H8Br4Na2O10S2 and a molecular weight of 838.00 g/mol. Its IUPAC name is disodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate.

Molecular Properties

Compound Namedisodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
PubChem CID131675765
Molecular FormulaC20H8Br4Na2O10S2
Molecular Weight838.00 g/mol
Exact Mass833.61
IUPAC Namedisodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
SMILESO=C1C=C/C(=C(\c2ccc([O-])c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c2C(=O)[O-])C=C1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C20H10Br4O10S2.2Na/c21-16-14(15(20(27)28)17(22)19(24)18(16)23)13(7-1-3-9(25)11(5-7)35(29,30)31)8-2-4-10(26)12(6-8)36(32,33)34;;/h1-6,25H,(H,27,28)(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b13-8-;;
InChIKeyHXUITPQMHVLBNV-KEZMYAPCSA-L
XLogP-2.86
TPSA189.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500838.00
LogP ≤ 5-2.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
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
2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate
CID 119078164
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
disodium;4-amino-2-oxido-6-sulfobenzoate
CID 101305665
4-sulfobenzene-1,3-dicarboxylate
CID 22460158
disodium bis(2-sulfonaphthalene-1-carboxylate)
CID 162184312
sodium 4-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]-2-sulfophenolate
CID 170843575
trisodium;4-sulfonatonaphthalene-2,6-dicarboxylate
CID 23355936
2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 59075360
disodium;2-amino-6-oxido-4-sulfobenzoate
CID 101305670
2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 3310214

Frequently Asked Questions

What is the IUPAC name of disodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate?
The IUPAC name of 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) is disodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate.
What is the SMILES notation for disodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate?
The canonical SMILES for disodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate is O=C1C=C/C(=C(\c2ccc([O-])c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c2C(=O)[O-])C=C1S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate?
The InChIKey is HXUITPQMHVLBNV-KEZMYAPCSA-L. The full InChI is InChI=1S/C20H10Br4O10S2.2Na/c21-16-14(15(20(27)28)17(22)19(24)18(16)23)13(7-1-3-9(25)11(5-7)35(29,30)31)8-2-4-10(26)12(6-8)36(32,33)34;;/h1-6,25H,(H,27,28)(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b13-8-;;.
What are the key properties of disodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate?
disodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate has a molecular weight of 838.00 g/mol, XLogP of -2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate is sourced from PubChem (CID 131675765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).