3-(2-arsonophenyl)-4,5-dihydroxy-6-(2,4,6-tribromophenyl)naphthalene-2,7-disulfonic acid

C22H14AsBr3O11S2 — CID 101397671

IUPAC3-(2-arsonophenyl)-4,5-dihydroxy-6-(2,4,6-tribromophenyl)naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(-c3c(Br)cc(Br)cc3Br)c(O)c2c(O)c1-c1ccccc1[As](=O)(O)O
InChIInChI=1S/C22H14AsBr3O11S2/c24-10-7-13(25)19(14(26)8-10)20-16(39(35,36)37)6-9-5-15(38(32,33)34)18(21(27)17(9)22(20)28)11-3-1-2-4-12(11)23(29,30)31/h1-8,27-28H,(H2,29,30,31)(H,32,33,34)(H,35,36,37)
InChIKeyJPRBKRQNAVXUAT-UHFFFAOYSA-N
MW833.11 g/mol
LogP3.93
Rot. Bonds5

About 3-(2-arsonophenyl)-4,5-dihydroxy-6-(2,4,6-tribromophenyl)naphthalene-2,7-disulfonic acid

3-(2-arsonophenyl)-4,5-dihydroxy-6-(2,4,6-tribromophenyl)naphthalene-2,7-disulfonic acid (PubChem CID 101397671) has the molecular formula C22H14AsBr3O11S2 and a molecular weight of 833.11 g/mol. Its IUPAC name is 3-(2-arsonophenyl)-4,5-dihydroxy-6-(2,4,6-tribromophenyl)naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3-(2-arsonophenyl)-4,5-dihydroxy-6-(2,4,6-tribromophenyl)naphthalene-2,7-disulfonic acid
PubChem CID101397671
Molecular FormulaC22H14AsBr3O11S2
Molecular Weight833.11 g/mol
Exact Mass829.67
IUPAC Name3-(2-arsonophenyl)-4,5-dihydroxy-6-(2,4,6-tribromophenyl)naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(-c3c(Br)cc(Br)cc3Br)c(O)c2c(O)c1-c1ccccc1[As](=O)(O)O
InChIInChI=1S/C22H14AsBr3O11S2/c24-10-7-13(25)19(14(26)8-10)20-16(39(35,36)37)6-9-5-15(38(32,33)34)18(21(27)17(9)22(20)28)11-3-1-2-4-12(11)23(29,30)31/h1-8,27-28H,(H2,29,30,31)(H,32,33,34)(H,35,36,37)
InChIKeyJPRBKRQNAVXUAT-UHFFFAOYSA-N
XLogP3.93
TPSA206.73 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.11
LogP ≤ 53.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-arsonophenyl)-4,5-dihydroxy-6-(2,4,6-tribromophenyl)naphthalene-2,7-disulfonic acid?
The IUPAC name of 3-(2-arsonophenyl)-4,5-dihydroxy-6-(2,4,6-tribromophenyl)naphthalene-2,7-disulfonic acid (CID 101397671) is 3-(2-arsonophenyl)-4,5-dihydroxy-6-(2,4,6-tribromophenyl)naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3-(2-arsonophenyl)-4,5-dihydroxy-6-(2,4,6-tribromophenyl)naphthalene-2,7-disulfonic acid?
The canonical SMILES for 3-(2-arsonophenyl)-4,5-dihydroxy-6-(2,4,6-tribromophenyl)naphthalene-2,7-disulfonic acid is O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(-c3c(Br)cc(Br)cc3Br)c(O)c2c(O)c1-c1ccccc1[As](=O)(O)O.
What is the InChIKey of 3-(2-arsonophenyl)-4,5-dihydroxy-6-(2,4,6-tribromophenyl)naphthalene-2,7-disulfonic acid?
The InChIKey is JPRBKRQNAVXUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14AsBr3O11S2/c24-10-7-13(25)19(14(26)8-10)20-16(39(35,36)37)6-9-5-15(38(32,33)34)18(21(27)17(9)22(20)28)11-3-1-2-4-12(11)23(29,30)31/h1-8,27-28H,(H2,29,30,31)(H,32,33,34)(H,35,36,37).
What are the key properties of 3-(2-arsonophenyl)-4,5-dihydroxy-6-(2,4,6-tribromophenyl)naphthalene-2,7-disulfonic acid?
3-(2-arsonophenyl)-4,5-dihydroxy-6-(2,4,6-tribromophenyl)naphthalene-2,7-disulfonic acid has a molecular weight of 833.11 g/mol, XLogP of 3.93, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-arsonophenyl)-4,5-dihydroxy-6-(2,4,6-tribromophenyl)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 101397671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).