2-chloro-4-(3-chloro-4-sulfidophenyl)sulfonylbenzenethiolate

C12H6Cl2O2S3-2 — CID 7241638

IUPAC2-chloro-4-(3-chloro-4-sulfidophenyl)sulfonylbenzenethiolate
SMILESO=S(=O)(c1ccc([S-])c(Cl)c1)c1ccc([S-])c(Cl)c1
InChIInChI=1S/C12H8Cl2O2S3/c13-9-5-7(1-3-11(9)17)19(15,16)8-2-4-12(18)10(14)6-8/h1-6,17-18H/p-2
InChIKeyUCMMFQATRSVKMT-UHFFFAOYSA-L
MW349.29 g/mol
LogP3.64
Rot. Bonds2

About 2-chloro-4-(3-chloro-4-sulfidophenyl)sulfonylbenzenethiolate

2-chloro-4-(3-chloro-4-sulfidophenyl)sulfonylbenzenethiolate (PubChem CID 7241638) has the molecular formula C12H6Cl2O2S3-2 and a molecular weight of 349.29 g/mol. Its IUPAC name is 2-chloro-4-(3-chloro-4-sulfidophenyl)sulfonylbenzenethiolate.

Molecular Properties

Compound Name2-chloro-4-(3-chloro-4-sulfidophenyl)sulfonylbenzenethiolate
PubChem CID7241638
Molecular FormulaC12H6Cl2O2S3-2
Molecular Weight349.29 g/mol
Exact Mass347.89
IUPAC Name2-chloro-4-(3-chloro-4-sulfidophenyl)sulfonylbenzenethiolate
SMILESO=S(=O)(c1ccc([S-])c(Cl)c1)c1ccc([S-])c(Cl)c1
InChIInChI=1S/C12H8Cl2O2S3/c13-9-5-7(1-3-11(9)17)19(15,16)8-2-4-12(18)10(14)6-8/h1-6,17-18H/p-2
InChIKeyUCMMFQATRSVKMT-UHFFFAOYSA-L
XLogP3.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-chloro-4-sulfidophenyl)sulfonylbenzenethiolate?
The IUPAC name of 2-chloro-4-(3-chloro-4-sulfidophenyl)sulfonylbenzenethiolate (CID 7241638) is 2-chloro-4-(3-chloro-4-sulfidophenyl)sulfonylbenzenethiolate.
What is the SMILES notation for 2-chloro-4-(3-chloro-4-sulfidophenyl)sulfonylbenzenethiolate?
The canonical SMILES for 2-chloro-4-(3-chloro-4-sulfidophenyl)sulfonylbenzenethiolate is O=S(=O)(c1ccc([S-])c(Cl)c1)c1ccc([S-])c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3-chloro-4-sulfidophenyl)sulfonylbenzenethiolate?
The InChIKey is UCMMFQATRSVKMT-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8Cl2O2S3/c13-9-5-7(1-3-11(9)17)19(15,16)8-2-4-12(18)10(14)6-8/h1-6,17-18H/p-2.
What are the key properties of 2-chloro-4-(3-chloro-4-sulfidophenyl)sulfonylbenzenethiolate?
2-chloro-4-(3-chloro-4-sulfidophenyl)sulfonylbenzenethiolate has a molecular weight of 349.29 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-chloro-4-sulfidophenyl)sulfonylbenzenethiolate is sourced from PubChem (CID 7241638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).