2-chloro-6-(3-chloro-2-sulfophenyl)benzenesulfonic acid

C12H8Cl2O6S2 — CID 87444552

IUPAC2-chloro-6-(3-chloro-2-sulfophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(Cl)cccc1-c1cccc(Cl)c1S(=O)(=O)O
InChIInChI=1S/C12H8Cl2O6S2/c13-9-5-1-3-7(11(9)21(15,16)17)8-4-2-6-10(14)12(8)22(18,19)20/h1-6H,(H,15,16,17)(H,18,19,20)
InChIKeyZEGLXLAKZJUTTR-UHFFFAOYSA-N
MW383.23 g/mol
LogP3.15
Rot. Bonds3

About 2-chloro-6-(3-chloro-2-sulfophenyl)benzenesulfonic acid

2-chloro-6-(3-chloro-2-sulfophenyl)benzenesulfonic acid (PubChem CID 87444552) has the molecular formula C12H8Cl2O6S2 and a molecular weight of 383.23 g/mol. Its IUPAC name is 2-chloro-6-(3-chloro-2-sulfophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-chloro-6-(3-chloro-2-sulfophenyl)benzenesulfonic acid
PubChem CID87444552
Molecular FormulaC12H8Cl2O6S2
Molecular Weight383.23 g/mol
Exact Mass381.91
IUPAC Name2-chloro-6-(3-chloro-2-sulfophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(Cl)cccc1-c1cccc(Cl)c1S(=O)(=O)O
InChIInChI=1S/C12H8Cl2O6S2/c13-9-5-1-3-7(11(9)21(15,16)17)8-4-2-6-10(14)12(8)22(18,19)20/h1-6H,(H,15,16,17)(H,18,19,20)
InChIKeyZEGLXLAKZJUTTR-UHFFFAOYSA-N
XLogP3.15
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 53.15
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 2-chloro-6-(3-chloro-2-sulfophenyl)benzenesulfonic acid?
The IUPAC name of 2-chloro-6-(3-chloro-2-sulfophenyl)benzenesulfonic acid (CID 87444552) is 2-chloro-6-(3-chloro-2-sulfophenyl)benzenesulfonic acid.
What is the SMILES notation for 2-chloro-6-(3-chloro-2-sulfophenyl)benzenesulfonic acid?
The canonical SMILES for 2-chloro-6-(3-chloro-2-sulfophenyl)benzenesulfonic acid is O=S(=O)(O)c1c(Cl)cccc1-c1cccc(Cl)c1S(=O)(=O)O.
What is the InChIKey of 2-chloro-6-(3-chloro-2-sulfophenyl)benzenesulfonic acid?
The InChIKey is ZEGLXLAKZJUTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O6S2/c13-9-5-1-3-7(11(9)21(15,16)17)8-4-2-6-10(14)12(8)22(18,19)20/h1-6H,(H,15,16,17)(H,18,19,20).
What are the key properties of 2-chloro-6-(3-chloro-2-sulfophenyl)benzenesulfonic acid?
2-chloro-6-(3-chloro-2-sulfophenyl)benzenesulfonic acid has a molecular weight of 383.23 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-chloro-2-sulfophenyl)benzenesulfonic acid is sourced from PubChem (CID 87444552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).