2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid

C13H3Br5I2O5S — CID 177131529

IUPAC2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)c1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C13H3Br5I2O5S/c14-7-6(8(15)10(17)11(18)9(7)16)13(21)25-3-1-4(19)12(5(20)2-3)26(22,23)24/h1-2H,(H,22,23,24)
InChIKeyJFACSQDLTLQYMC-UHFFFAOYSA-N
MW924.56 g/mol
LogP7.17
Rot. Bonds3

About 2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid

2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid (PubChem CID 177131529) has the molecular formula C13H3Br5I2O5S and a molecular weight of 924.56 g/mol. Its IUPAC name is 2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid
PubChem CID177131529
Molecular FormulaC13H3Br5I2O5S
Molecular Weight924.56 g/mol
Exact Mass919.37
IUPAC Name2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)c1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C13H3Br5I2O5S/c14-7-6(8(15)10(17)11(18)9(7)16)13(21)25-3-1-4(19)12(5(20)2-3)26(22,23)24/h1-2H,(H,22,23,24)
InChIKeyJFACSQDLTLQYMC-UHFFFAOYSA-N
XLogP7.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.56
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131637
2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131521
2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid
CID 177131777
4-[[3,5-bis[(2,4,6-triiodobenzoyl)oxy]phenyl]methoxycarbonyl]-2,6-diiodobenzenesulfonic acid
CID 177131831
2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid
CID 177131225
4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid
CID 177131906
4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid
CID 177131549
2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131585
2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid
CID 177131197
2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate
CID 177131500
2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid
CID 177131759
2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2-methyl-4-oxobut-2-enoyl]oxybenzenesulfonic acid
CID 177131239

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid?
The IUPAC name of 2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid (CID 177131529) is 2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid.
What is the SMILES notation for 2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid?
The canonical SMILES for 2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid is O=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)c1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid?
The InChIKey is JFACSQDLTLQYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3Br5I2O5S/c14-7-6(8(15)10(17)11(18)9(7)16)13(21)25-3-1-4(19)12(5(20)2-3)26(22,23)24/h1-2H,(H,22,23,24).
What are the key properties of 2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid?
2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid has a molecular weight of 924.56 g/mol, XLogP of 7.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid is sourced from PubChem (CID 177131529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).