3,5-dichloro-2-[(2,4-dichloro-6-sulfophenyl)methyl]benzenesulfonic acid

C13H8Cl4O6S2 — CID 123208579

IUPAC3,5-dichloro-2-[(2,4-dichloro-6-sulfophenyl)methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)cc(Cl)c1Cc1c(Cl)cc(Cl)cc1S(=O)(=O)O
InChIInChI=1S/C13H8Cl4O6S2/c14-6-1-10(16)8(12(3-6)24(18,19)20)5-9-11(17)2-7(15)4-13(9)25(21,22)23/h1-4H,5H2,(H,18,19,20)(H,21,22,23)
InChIKeyYLUQQPGJIQZIDN-UHFFFAOYSA-N
MW466.15 g/mol
LogP4.38
Rot. Bonds4

About 3,5-dichloro-2-[(2,4-dichloro-6-sulfophenyl)methyl]benzenesulfonic acid

3,5-dichloro-2-[(2,4-dichloro-6-sulfophenyl)methyl]benzenesulfonic acid (PubChem CID 123208579) has the molecular formula C13H8Cl4O6S2 and a molecular weight of 466.15 g/mol. Its IUPAC name is 3,5-dichloro-2-[(2,4-dichloro-6-sulfophenyl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[(2,4-dichloro-6-sulfophenyl)methyl]benzenesulfonic acid
PubChem CID123208579
Molecular FormulaC13H8Cl4O6S2
Molecular Weight466.15 g/mol
Exact Mass463.85
IUPAC Name3,5-dichloro-2-[(2,4-dichloro-6-sulfophenyl)methyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)cc(Cl)c1Cc1c(Cl)cc(Cl)cc1S(=O)(=O)O
InChIInChI=1S/C13H8Cl4O6S2/c14-6-1-10(16)8(12(3-6)24(18,19)20)5-9-11(17)2-7(15)4-13(9)25(21,22)23/h1-4H,5H2,(H,18,19,20)(H,21,22,23)
InChIKeyYLUQQPGJIQZIDN-UHFFFAOYSA-N
XLogP4.38
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.15
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3,5-dichloro-2-[(2,4-dichloro-6-sulfophenyl)methyl]benzenesulfonic acid?
The IUPAC name of 3,5-dichloro-2-[(2,4-dichloro-6-sulfophenyl)methyl]benzenesulfonic acid (CID 123208579) is 3,5-dichloro-2-[(2,4-dichloro-6-sulfophenyl)methyl]benzenesulfonic acid.
What is the SMILES notation for 3,5-dichloro-2-[(2,4-dichloro-6-sulfophenyl)methyl]benzenesulfonic acid?
The canonical SMILES for 3,5-dichloro-2-[(2,4-dichloro-6-sulfophenyl)methyl]benzenesulfonic acid is O=S(=O)(O)c1cc(Cl)cc(Cl)c1Cc1c(Cl)cc(Cl)cc1S(=O)(=O)O.
What is the InChIKey of 3,5-dichloro-2-[(2,4-dichloro-6-sulfophenyl)methyl]benzenesulfonic acid?
The InChIKey is YLUQQPGJIQZIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl4O6S2/c14-6-1-10(16)8(12(3-6)24(18,19)20)5-9-11(17)2-7(15)4-13(9)25(21,22)23/h1-4H,5H2,(H,18,19,20)(H,21,22,23).
What are the key properties of 3,5-dichloro-2-[(2,4-dichloro-6-sulfophenyl)methyl]benzenesulfonic acid?
3,5-dichloro-2-[(2,4-dichloro-6-sulfophenyl)methyl]benzenesulfonic acid has a molecular weight of 466.15 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[(2,4-dichloro-6-sulfophenyl)methyl]benzenesulfonic acid is sourced from PubChem (CID 123208579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).