2,3,4,5-tetrabromo-6-[(Z)-(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid

C20H10Br4O10S2 — CID 66509204

IUPAC2,3,4,5-tetrabromo-6-[(Z)-(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
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
InChIInChI=1S/C20H10Br4O10S2/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)/b13-8-
InChIKeyQXYLHATWIZSSFN-JYRVWZFOSA-N
MW794.04 g/mol
LogP5.10
Rot. Bonds5

About 2,3,4,5-tetrabromo-6-[(Z)-(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid

2,3,4,5-tetrabromo-6-[(Z)-(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid (PubChem CID 66509204) has the molecular formula C20H10Br4O10S2 and a molecular weight of 794.04 g/mol. Its IUPAC name is 2,3,4,5-tetrabromo-6-[(Z)-(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrabromo-6-[(Z)-(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
PubChem CID66509204
Molecular FormulaC20H10Br4O10S2
Molecular Weight794.04 g/mol
Exact Mass789.64
IUPAC Name2,3,4,5-tetrabromo-6-[(Z)-(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
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
InChIInChI=1S/C20H10Br4O10S2/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)/b13-8-
InChIKeyQXYLHATWIZSSFN-JYRVWZFOSA-N
XLogP5.10
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.04
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 2,3,4,5-tetrabromo-6-[(Z)-(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid?
The IUPAC name of 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) is 2,3,4,5-tetrabromo-6-[(Z)-(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrabromo-6-[(Z)-(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrabromo-6-[(Z)-(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid 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.
What is the InChIKey of 2,3,4,5-tetrabromo-6-[(Z)-(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid?
The InChIKey is QXYLHATWIZSSFN-JYRVWZFOSA-N. The full InChI is InChI=1S/C20H10Br4O10S2/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)/b13-8-.
What are the key properties of 2,3,4,5-tetrabromo-6-[(Z)-(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid?
2,3,4,5-tetrabromo-6-[(Z)-(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid has a molecular weight of 794.04 g/mol, XLogP of 5.10, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrabromo-6-[(Z)-(4-hydroxy-3-sulfophenyl)-(4-oxo-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid is sourced from PubChem (CID 66509204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).