3-[2-chloro-6-[4-[4-[3-chloro-2-(3-sulfophenyl)sulfonylphenoxy]benzoyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid

C37H24Cl2O13S4 — CID 58711238

IUPAC3-[2-chloro-6-[4-[4-[3-chloro-2-(3-sulfophenyl)sulfonylphenoxy]benzoyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
SMILESO=C(c1ccc(Oc2cccc(Cl)c2S(=O)(=O)c2cccc(S(=O)(=O)O)c2)cc1)c1ccc(Oc2cccc(Cl)c2S(=O)(=O)c2cccc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C37H24Cl2O13S4/c38-31-9-3-11-33(36(31)53(41,42)27-5-1-7-29(21-27)55(45,46)47)51-25-17-13-23(14-18-25)35(40)24-15-19-26(20-16-24)52-34-12-4-10-32(39)37(34)54(43,44)28-6-2-8-30(22-28)56(48,49)50/h1-22H,(H,45,46,47)(H,48,49,50)
InChIKeyARQIGQPXUWVVCE-UHFFFAOYSA-N
MW875.76 g/mol
LogP7.97
Rot. Bonds12

About 3-[2-chloro-6-[4-[4-[3-chloro-2-(3-sulfophenyl)sulfonylphenoxy]benzoyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid

3-[2-chloro-6-[4-[4-[3-chloro-2-(3-sulfophenyl)sulfonylphenoxy]benzoyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid (PubChem CID 58711238) has the molecular formula C37H24Cl2O13S4 and a molecular weight of 875.76 g/mol. Its IUPAC name is 3-[2-chloro-6-[4-[4-[3-chloro-2-(3-sulfophenyl)sulfonylphenoxy]benzoyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[2-chloro-6-[4-[4-[3-chloro-2-(3-sulfophenyl)sulfonylphenoxy]benzoyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
PubChem CID58711238
Molecular FormulaC37H24Cl2O13S4
Molecular Weight875.76 g/mol
Exact Mass873.95
IUPAC Name3-[2-chloro-6-[4-[4-[3-chloro-2-(3-sulfophenyl)sulfonylphenoxy]benzoyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
SMILESO=C(c1ccc(Oc2cccc(Cl)c2S(=O)(=O)c2cccc(S(=O)(=O)O)c2)cc1)c1ccc(Oc2cccc(Cl)c2S(=O)(=O)c2cccc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C37H24Cl2O13S4/c38-31-9-3-11-33(36(31)53(41,42)27-5-1-7-29(21-27)55(45,46)47)51-25-17-13-23(14-18-25)35(40)24-15-19-26(20-16-24)52-34-12-4-10-32(39)37(34)54(43,44)28-6-2-8-30(22-28)56(48,49)50/h1-22H,(H,45,46,47)(H,48,49,50)
InChIKeyARQIGQPXUWVVCE-UHFFFAOYSA-N
XLogP7.97
TPSA212.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.76
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-[4-[4-[3-chloro-2-(3-sulfophenyl)sulfonylphenoxy]benzoyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
The IUPAC name of 3-[2-chloro-6-[4-[4-[3-chloro-2-(3-sulfophenyl)sulfonylphenoxy]benzoyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid (CID 58711238) is 3-[2-chloro-6-[4-[4-[3-chloro-2-(3-sulfophenyl)sulfonylphenoxy]benzoyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid.
What is the SMILES notation for 3-[2-chloro-6-[4-[4-[3-chloro-2-(3-sulfophenyl)sulfonylphenoxy]benzoyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
The canonical SMILES for 3-[2-chloro-6-[4-[4-[3-chloro-2-(3-sulfophenyl)sulfonylphenoxy]benzoyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid is O=C(c1ccc(Oc2cccc(Cl)c2S(=O)(=O)c2cccc(S(=O)(=O)O)c2)cc1)c1ccc(Oc2cccc(Cl)c2S(=O)(=O)c2cccc(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 3-[2-chloro-6-[4-[4-[3-chloro-2-(3-sulfophenyl)sulfonylphenoxy]benzoyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
The InChIKey is ARQIGQPXUWVVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24Cl2O13S4/c38-31-9-3-11-33(36(31)53(41,42)27-5-1-7-29(21-27)55(45,46)47)51-25-17-13-23(14-18-25)35(40)24-15-19-26(20-16-24)52-34-12-4-10-32(39)37(34)54(43,44)28-6-2-8-30(22-28)56(48,49)50/h1-22H,(H,45,46,47)(H,48,49,50).
What are the key properties of 3-[2-chloro-6-[4-[4-[3-chloro-2-(3-sulfophenyl)sulfonylphenoxy]benzoyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
3-[2-chloro-6-[4-[4-[3-chloro-2-(3-sulfophenyl)sulfonylphenoxy]benzoyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid has a molecular weight of 875.76 g/mol, XLogP of 7.97, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-[4-[4-[3-chloro-2-(3-sulfophenyl)sulfonylphenoxy]benzoyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 58711238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).