2-chloro-4-(4-chlorosulfonylphenoxy)-5-methylsulfonylbenzoyl chloride

C14H9Cl3O6S2 — CID 18788905

IUPAC2-chloro-4-(4-chlorosulfonylphenoxy)-5-methylsulfonylbenzoyl chloride
SMILESCS(=O)(=O)c1cc(C(=O)Cl)c(Cl)cc1Oc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C14H9Cl3O6S2/c1-24(19,20)13-6-10(14(16)18)11(15)7-12(13)23-8-2-4-9(5-3-8)25(17,21)22/h2-7H,1H3
InChIKeyKJBWEHKKCRSPBI-UHFFFAOYSA-N
MW443.71 g/mol
LogP3.84
Rot. Bonds5

About 2-chloro-4-(4-chlorosulfonylphenoxy)-5-methylsulfonylbenzoyl chloride

2-chloro-4-(4-chlorosulfonylphenoxy)-5-methylsulfonylbenzoyl chloride (PubChem CID 18788905) has the molecular formula C14H9Cl3O6S2 and a molecular weight of 443.71 g/mol. Its IUPAC name is 2-chloro-4-(4-chlorosulfonylphenoxy)-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name2-chloro-4-(4-chlorosulfonylphenoxy)-5-methylsulfonylbenzoyl chloride
PubChem CID18788905
Molecular FormulaC14H9Cl3O6S2
Molecular Weight443.71 g/mol
Exact Mass441.89
IUPAC Name2-chloro-4-(4-chlorosulfonylphenoxy)-5-methylsulfonylbenzoyl chloride
SMILESCS(=O)(=O)c1cc(C(=O)Cl)c(Cl)cc1Oc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C14H9Cl3O6S2/c1-24(19,20)13-6-10(14(16)18)11(15)7-12(13)23-8-2-4-9(5-3-8)25(17,21)22/h2-7H,1H3
InChIKeyKJBWEHKKCRSPBI-UHFFFAOYSA-N
XLogP3.84
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.71
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-4-(4-chlorosulfonylphenoxy)-5-methylsulfonylbenzoyl chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-chlorosulfonylphenoxy)-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 2-chloro-4-(4-chlorosulfonylphenoxy)-5-methylsulfonylbenzoyl chloride (CID 18788905) is 2-chloro-4-(4-chlorosulfonylphenoxy)-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 2-chloro-4-(4-chlorosulfonylphenoxy)-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 2-chloro-4-(4-chlorosulfonylphenoxy)-5-methylsulfonylbenzoyl chloride is CS(=O)(=O)c1cc(C(=O)Cl)c(Cl)cc1Oc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 2-chloro-4-(4-chlorosulfonylphenoxy)-5-methylsulfonylbenzoyl chloride?
The InChIKey is KJBWEHKKCRSPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3O6S2/c1-24(19,20)13-6-10(14(16)18)11(15)7-12(13)23-8-2-4-9(5-3-8)25(17,21)22/h2-7H,1H3.
What are the key properties of 2-chloro-4-(4-chlorosulfonylphenoxy)-5-methylsulfonylbenzoyl chloride?
2-chloro-4-(4-chlorosulfonylphenoxy)-5-methylsulfonylbenzoyl chloride has a molecular weight of 443.71 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-chlorosulfonylphenoxy)-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 18788905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).