1,4,6,9-tetrachlorothianthrene-2,8-disulfonic acid

C12H4Cl4O6S4 — CID 19906756

IUPAC1,4,6,9-tetrachlorothianthrene-2,8-disulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)c2c(c1Cl)Sc1c(Cl)c(S(=O)(=O)O)cc(Cl)c1S2
InChIInChI=1S/C12H4Cl4O6S4/c13-3-1-5(25(17,18)19)7(15)11-9(3)23-10-4(14)2-6(26(20,21)22)8(16)12(10)24-11/h1-2H,(H,17,18,19)(H,20,21,22)
InChIKeyGXOUKKVOJHJNIV-UHFFFAOYSA-N
MW514.24 g/mol
LogP5.41
Rot. Bonds2

About 1,4,6,9-tetrachlorothianthrene-2,8-disulfonic acid

1,4,6,9-tetrachlorothianthrene-2,8-disulfonic acid (PubChem CID 19906756) has the molecular formula C12H4Cl4O6S4 and a molecular weight of 514.24 g/mol. Its IUPAC name is 1,4,6,9-tetrachlorothianthrene-2,8-disulfonic acid.

Molecular Properties

Compound Name1,4,6,9-tetrachlorothianthrene-2,8-disulfonic acid
PubChem CID19906756
Molecular FormulaC12H4Cl4O6S4
Molecular Weight514.24 g/mol
Exact Mass511.76
IUPAC Name1,4,6,9-tetrachlorothianthrene-2,8-disulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)c2c(c1Cl)Sc1c(Cl)c(S(=O)(=O)O)cc(Cl)c1S2
InChIInChI=1S/C12H4Cl4O6S4/c13-3-1-5(25(17,18)19)7(15)11-9(3)23-10-4(14)2-6(26(20,21)22)8(16)12(10)24-11/h1-2H,(H,17,18,19)(H,20,21,22)
InChIKeyGXOUKKVOJHJNIV-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'}

Analyze 1,4,6,9-tetrachlorothianthrene-2,8-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,8-Dichlorothianthrene-2,7-disulfonyl chloride
CID 19906684
Dimethyl 3,8-dichlorothianthrene-2,7-disulfonate
CID 19906773
3,7-Dichlorothianthrene-2,8-disulfonyl chloride
CID 19906776
2,7-Dichloro-3,8-bis(methylsulfonyl)thianthrene
CID 19906785
3,8-Dichlorothianthrene-2-sulfonic acid
CID 19906804
3,4,6,7-Tetrachlorothianthrene-1,2-disulfonic acid
CID 21419891
4-(2,5-Dichlorophenyl)sulfonylbenzenesulfonic acid
CID 59330916
3-(2,5-Dichlorophenyl)sulfonylbenzenesulfonic acid
CID 59330922
1-(2,5-Dichlorophenyl)sulfanyl-2,4-bis(methylsulfonyl)benzene
CID 60357001
2,6-Dichloro-4-(3,5-dichloro-4-sulfanylphenyl)sulfonylbenzenesulfinic acid
CID 70999927

Frequently Asked Questions

What is the IUPAC name of 1,4,6,9-tetrachlorothianthrene-2,8-disulfonic acid?
The IUPAC name of 1,4,6,9-tetrachlorothianthrene-2,8-disulfonic acid (CID 19906756) is 1,4,6,9-tetrachlorothianthrene-2,8-disulfonic acid.
What is the SMILES notation for 1,4,6,9-tetrachlorothianthrene-2,8-disulfonic acid?
The canonical SMILES for 1,4,6,9-tetrachlorothianthrene-2,8-disulfonic acid is O=S(=O)(O)c1cc(Cl)c2c(c1Cl)Sc1c(Cl)c(S(=O)(=O)O)cc(Cl)c1S2.
What is the InChIKey of 1,4,6,9-tetrachlorothianthrene-2,8-disulfonic acid?
The InChIKey is GXOUKKVOJHJNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl4O6S4/c13-3-1-5(25(17,18)19)7(15)11-9(3)23-10-4(14)2-6(26(20,21)22)8(16)12(10)24-11/h1-2H,(H,17,18,19)(H,20,21,22).
What are the key properties of 1,4,6,9-tetrachlorothianthrene-2,8-disulfonic acid?
1,4,6,9-tetrachlorothianthrene-2,8-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 1,4,6,9-tetrachlorothianthrene-2,8-disulfonic acid is sourced from PubChem (CID 19906756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).