2,6-dichloro-4-(3,5-dichloro-4-sulfanylphenyl)sulfonylbenzenesulfinic acid

C12H6Cl4O4S3 — CID 70999927

IUPAC2,6-dichloro-4-(3,5-dichloro-4-sulfanylphenyl)sulfonylbenzenesulfinic acid
SMILESO=S(O)c1c(Cl)cc(S(=O)(=O)c2cc(Cl)c(S)c(Cl)c2)cc1Cl
InChIInChI=1S/C12H6Cl4O4S3/c13-7-1-5(2-8(14)11(7)21)23(19,20)6-3-9(15)12(22(17)18)10(16)4-6/h1-4,21H,(H,17,18)
InChIKeyXPXYTWVQPIUQNC-UHFFFAOYSA-N
MW452.19 g/mol
LogP5.00
Rot. Bonds3

About 2,6-dichloro-4-(3,5-dichloro-4-sulfanylphenyl)sulfonylbenzenesulfinic acid

2,6-dichloro-4-(3,5-dichloro-4-sulfanylphenyl)sulfonylbenzenesulfinic acid (PubChem CID 70999927) has the molecular formula C12H6Cl4O4S3 and a molecular weight of 452.19 g/mol. Its IUPAC name is 2,6-dichloro-4-(3,5-dichloro-4-sulfanylphenyl)sulfonylbenzenesulfinic acid.

Molecular Properties

Compound Name2,6-dichloro-4-(3,5-dichloro-4-sulfanylphenyl)sulfonylbenzenesulfinic acid
PubChem CID70999927
Molecular FormulaC12H6Cl4O4S3
Molecular Weight452.19 g/mol
Exact Mass449.82
IUPAC Name2,6-dichloro-4-(3,5-dichloro-4-sulfanylphenyl)sulfonylbenzenesulfinic acid
SMILESO=S(O)c1c(Cl)cc(S(=O)(=O)c2cc(Cl)c(S)c(Cl)c2)cc1Cl
InChIInChI=1S/C12H6Cl4O4S3/c13-7-1-5(2-8(14)11(7)21)23(19,20)6-3-9(15)12(22(17)18)10(16)4-6/h1-4,21H,(H,17,18)
InChIKeyXPXYTWVQPIUQNC-UHFFFAOYSA-N
XLogP5.00
TPSA71.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.19
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(3,5-dichloro-4-sulfanylphenyl)sulfonylbenzenesulfinic acid?
The IUPAC name of 2,6-dichloro-4-(3,5-dichloro-4-sulfanylphenyl)sulfonylbenzenesulfinic acid (CID 70999927) is 2,6-dichloro-4-(3,5-dichloro-4-sulfanylphenyl)sulfonylbenzenesulfinic acid.
What is the SMILES notation for 2,6-dichloro-4-(3,5-dichloro-4-sulfanylphenyl)sulfonylbenzenesulfinic acid?
The canonical SMILES for 2,6-dichloro-4-(3,5-dichloro-4-sulfanylphenyl)sulfonylbenzenesulfinic acid is O=S(O)c1c(Cl)cc(S(=O)(=O)c2cc(Cl)c(S)c(Cl)c2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(3,5-dichloro-4-sulfanylphenyl)sulfonylbenzenesulfinic acid?
The InChIKey is XPXYTWVQPIUQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl4O4S3/c13-7-1-5(2-8(14)11(7)21)23(19,20)6-3-9(15)12(22(17)18)10(16)4-6/h1-4,21H,(H,17,18).
What are the key properties of 2,6-dichloro-4-(3,5-dichloro-4-sulfanylphenyl)sulfonylbenzenesulfinic acid?
2,6-dichloro-4-(3,5-dichloro-4-sulfanylphenyl)sulfonylbenzenesulfinic acid has a molecular weight of 452.19 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(3,5-dichloro-4-sulfanylphenyl)sulfonylbenzenesulfinic acid is sourced from PubChem (CID 70999927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).