3,8-dichlorothianthrene-2,7-disulfonyl chloride

C12H4Cl4O4S4 — CID 19906684

IUPAC3,8-dichlorothianthrene-2,7-disulfonyl chloride
SMILESO=S(=O)(Cl)c1cc2c(cc1Cl)Sc1cc(S(=O)(=O)Cl)c(Cl)cc1S2
InChIInChI=1S/C12H4Cl4O4S4/c13-5-1-7-9(3-11(5)23(15,17)18)22-8-2-6(14)12(24(16,19)20)4-10(8)21-7/h1-4H
InChIKeyHXIWFJMZKONJNO-UHFFFAOYSA-N
MW482.24 g/mol
LogP5.46
Rot. Bonds2

About 3,8-dichlorothianthrene-2,7-disulfonyl chloride

3,8-dichlorothianthrene-2,7-disulfonyl chloride (PubChem CID 19906684) has the molecular formula C12H4Cl4O4S4 and a molecular weight of 482.24 g/mol. Its IUPAC name is 3,8-dichlorothianthrene-2,7-disulfonyl chloride.

Molecular Properties

Compound Name3,8-dichlorothianthrene-2,7-disulfonyl chloride
PubChem CID19906684
Molecular FormulaC12H4Cl4O4S4
Molecular Weight482.24 g/mol
Exact Mass479.77
IUPAC Name3,8-dichlorothianthrene-2,7-disulfonyl chloride
SMILESO=S(=O)(Cl)c1cc2c(cc1Cl)Sc1cc(S(=O)(=O)Cl)c(Cl)cc1S2
InChIInChI=1S/C12H4Cl4O4S4/c13-5-1-7-9(3-11(5)23(15,17)18)22-8-2-6(14)12(24(16,19)20)4-10(8)21-7/h1-4H
InChIKeyHXIWFJMZKONJNO-UHFFFAOYSA-N
XLogP5.46
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.24
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,8-dichlorothianthrene-2,7-disulfonyl chloride?
The IUPAC name of 3,8-dichlorothianthrene-2,7-disulfonyl chloride (CID 19906684) is 3,8-dichlorothianthrene-2,7-disulfonyl chloride.
What is the SMILES notation for 3,8-dichlorothianthrene-2,7-disulfonyl chloride?
The canonical SMILES for 3,8-dichlorothianthrene-2,7-disulfonyl chloride is O=S(=O)(Cl)c1cc2c(cc1Cl)Sc1cc(S(=O)(=O)Cl)c(Cl)cc1S2.
What is the InChIKey of 3,8-dichlorothianthrene-2,7-disulfonyl chloride?
The InChIKey is HXIWFJMZKONJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl4O4S4/c13-5-1-7-9(3-11(5)23(15,17)18)22-8-2-6(14)12(24(16,19)20)4-10(8)21-7/h1-4H.
What are the key properties of 3,8-dichlorothianthrene-2,7-disulfonyl chloride?
3,8-dichlorothianthrene-2,7-disulfonyl chloride has a molecular weight of 482.24 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dichlorothianthrene-2,7-disulfonyl chloride is sourced from PubChem (CID 19906684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).