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

C20H10Br4Na2O11S2 — CID 175647752

IUPACdisodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate;hydrate
SMILESO.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+]
InChIInChI=1S/C20H10Br4O10S2.2Na.H2O/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);;;1H2/q;2*+1;/p-2/b13-8-;;;
InChIKeySUFRDISKSMWQGX-MDRPGQOLSA-L
MW856.02 g/mol
LogP-3.68
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;hydrate

disodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate;hydrate (PubChem CID 175647752) has the molecular formula C20H10Br4Na2O11S2 and a molecular weight of 856.02 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;hydrate.

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;hydrate
PubChem CID175647752
Molecular FormulaC20H10Br4Na2O11S2
Molecular Weight856.02 g/mol
Exact Mass851.62
IUPAC Namedisodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate;hydrate
SMILESO.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+]
InChIInChI=1S/C20H10Br4O10S2.2Na.H2O/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);;;1H2/q;2*+1;/p-2/b13-8-;;;
InChIKeySUFRDISKSMWQGX-MDRPGQOLSA-L
XLogP-3.68
TPSA220.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500856.02
LogP ≤ 5-3.68
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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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;hydrate?
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;hydrate (CID 175647752) is disodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate;hydrate.
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;hydrate?
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;hydrate is O.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;hydrate?
The InChIKey is SUFRDISKSMWQGX-MDRPGQOLSA-L. The full InChI is InChI=1S/C20H10Br4O10S2.2Na.H2O/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);;;1H2/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;hydrate?
disodium;2,3,4,5-tetrabromo-6-[(Z)-(4-oxido-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoate;hydrate has a molecular weight of 856.02 g/mol, XLogP of -3.68, 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;hydrate is sourced from PubChem (CID 175647752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).