3,8-dichlorothianthrene-2-sulfonic acid

C12H6Cl2O3S3 — CID 19906804

IUPAC3,8-dichlorothianthrene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc2c(cc1Cl)Sc1ccc(Cl)cc1S2
InChIInChI=1S/C12H6Cl2O3S3/c13-6-1-2-8-9(3-6)19-11-5-12(20(15,16)17)7(14)4-10(11)18-8/h1-5H,(H,15,16,17)
InChIKeyNHYPFUYKRBCFLJ-UHFFFAOYSA-N
MW365.28 g/mol
LogP4.86
Rot. Bonds1

About 3,8-dichlorothianthrene-2-sulfonic acid

3,8-dichlorothianthrene-2-sulfonic acid (PubChem CID 19906804) has the molecular formula C12H6Cl2O3S3 and a molecular weight of 365.28 g/mol. Its IUPAC name is 3,8-dichlorothianthrene-2-sulfonic acid.

Molecular Properties

Compound Name3,8-dichlorothianthrene-2-sulfonic acid
PubChem CID19906804
Molecular FormulaC12H6Cl2O3S3
Molecular Weight365.28 g/mol
Exact Mass363.89
IUPAC Name3,8-dichlorothianthrene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc2c(cc1Cl)Sc1ccc(Cl)cc1S2
InChIInChI=1S/C12H6Cl2O3S3/c13-6-1-2-8-9(3-6)19-11-5-12(20(15,16)17)7(14)4-10(11)18-8/h1-5H,(H,15,16,17)
InChIKeyNHYPFUYKRBCFLJ-UHFFFAOYSA-N
XLogP4.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 54.86
H-Bond Donors ≤ 51
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 3,8-dichlorothianthrene-2-sulfonic acid?
The IUPAC name of 3,8-dichlorothianthrene-2-sulfonic acid (CID 19906804) is 3,8-dichlorothianthrene-2-sulfonic acid.
What is the SMILES notation for 3,8-dichlorothianthrene-2-sulfonic acid?
The canonical SMILES for 3,8-dichlorothianthrene-2-sulfonic acid is O=S(=O)(O)c1cc2c(cc1Cl)Sc1ccc(Cl)cc1S2.
What is the InChIKey of 3,8-dichlorothianthrene-2-sulfonic acid?
The InChIKey is NHYPFUYKRBCFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2O3S3/c13-6-1-2-8-9(3-6)19-11-5-12(20(15,16)17)7(14)4-10(11)18-8/h1-5H,(H,15,16,17).
What are the key properties of 3,8-dichlorothianthrene-2-sulfonic acid?
3,8-dichlorothianthrene-2-sulfonic acid has a molecular weight of 365.28 g/mol, XLogP of 4.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dichlorothianthrene-2-sulfonic acid is sourced from PubChem (CID 19906804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).