3,4,6,7-tetrachlorothianthrene-1,2-disulfonic acid

C12H4Cl4O6S4 — CID 21419891

IUPAC3,4,6,7-tetrachlorothianthrene-1,2-disulfonic acid
SMILESO=S(=O)(O)c1c(Cl)c(Cl)c2c(c1S(=O)(=O)O)Sc1ccc(Cl)c(Cl)c1S2
InChIInChI=1S/C12H4Cl4O6S4/c13-3-1-2-4-8(5(3)14)24-9-6(15)7(16)11(25(17,18)19)12(10(9)23-4)26(20,21)22/h1-2H,(H,17,18,19)(H,20,21,22)
InChIKeyIAWKYDNDMSXJJZ-UHFFFAOYSA-N
MW514.24 g/mol
LogP5.41
Rot. Bonds2

About 3,4,6,7-tetrachlorothianthrene-1,2-disulfonic acid

3,4,6,7-tetrachlorothianthrene-1,2-disulfonic acid (PubChem CID 21419891) has the molecular formula C12H4Cl4O6S4 and a molecular weight of 514.24 g/mol. Its IUPAC name is 3,4,6,7-tetrachlorothianthrene-1,2-disulfonic acid.

Molecular Properties

Compound Name3,4,6,7-tetrachlorothianthrene-1,2-disulfonic acid
PubChem CID21419891
Molecular FormulaC12H4Cl4O6S4
Molecular Weight514.24 g/mol
Exact Mass511.76
IUPAC Name3,4,6,7-tetrachlorothianthrene-1,2-disulfonic acid
SMILESO=S(=O)(O)c1c(Cl)c(Cl)c2c(c1S(=O)(=O)O)Sc1ccc(Cl)c(Cl)c1S2
InChIInChI=1S/C12H4Cl4O6S4/c13-3-1-2-4-8(5(3)14)24-9-6(15)7(16)11(25(17,18)19)12(10(9)23-4)26(20,21)22/h1-2H,(H,17,18,19)(H,20,21,22)
InChIKeyIAWKYDNDMSXJJZ-UHFFFAOYSA-N
XLogP5.41
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.24
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3,4,6,7-tetrachlorothianthrene-1,2-disulfonic acid?
The IUPAC name of 3,4,6,7-tetrachlorothianthrene-1,2-disulfonic acid (CID 21419891) is 3,4,6,7-tetrachlorothianthrene-1,2-disulfonic acid.
What is the SMILES notation for 3,4,6,7-tetrachlorothianthrene-1,2-disulfonic acid?
The canonical SMILES for 3,4,6,7-tetrachlorothianthrene-1,2-disulfonic acid is O=S(=O)(O)c1c(Cl)c(Cl)c2c(c1S(=O)(=O)O)Sc1ccc(Cl)c(Cl)c1S2.
What is the InChIKey of 3,4,6,7-tetrachlorothianthrene-1,2-disulfonic acid?
The InChIKey is IAWKYDNDMSXJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl4O6S4/c13-3-1-2-4-8(5(3)14)24-9-6(15)7(16)11(25(17,18)19)12(10(9)23-4)26(20,21)22/h1-2H,(H,17,18,19)(H,20,21,22).
What are the key properties of 3,4,6,7-tetrachlorothianthrene-1,2-disulfonic acid?
3,4,6,7-tetrachlorothianthrene-1,2-disulfonic acid has a molecular weight of 514.24 g/mol, XLogP of 5.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7-tetrachlorothianthrene-1,2-disulfonic acid is sourced from PubChem (CID 21419891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).