6-chloro-4H-1,3-benzodioxine-7-sulfonyl chloride

C8H6Cl2O4S — CID 84712321

IUPAC6-chloro-4H-1,3-benzodioxine-7-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cc2c(cc1Cl)COCO2
InChIInChI=1S/C8H6Cl2O4S/c9-6-1-5-3-13-4-14-7(5)2-8(6)15(10,11)12/h1-2H,3-4H2
InChIKeyLOVNDFNZJIRFCY-UHFFFAOYSA-N
MW269.11 g/mol
LogP2.13
Rot. Bonds1

About 6-chloro-4H-1,3-benzodioxine-7-sulfonyl chloride

6-chloro-4H-1,3-benzodioxine-7-sulfonyl chloride (PubChem CID 84712321) has the molecular formula C8H6Cl2O4S and a molecular weight of 269.11 g/mol. Its IUPAC name is 6-chloro-4H-1,3-benzodioxine-7-sulfonyl chloride.

Molecular Properties

Compound Name6-chloro-4H-1,3-benzodioxine-7-sulfonyl chloride
PubChem CID84712321
Molecular FormulaC8H6Cl2O4S
Molecular Weight269.11 g/mol
Exact Mass267.94
IUPAC Name6-chloro-4H-1,3-benzodioxine-7-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cc2c(cc1Cl)COCO2
InChIInChI=1S/C8H6Cl2O4S/c9-6-1-5-3-13-4-14-7(5)2-8(6)15(10,11)12/h1-2H,3-4H2
InChIKeyLOVNDFNZJIRFCY-UHFFFAOYSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.11
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-chloro-4H-1,3-benzodioxine-7-sulfonyl 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 6-chloro-4H-1,3-benzodioxine-7-sulfonyl chloride?
The IUPAC name of 6-chloro-4H-1,3-benzodioxine-7-sulfonyl chloride (CID 84712321) is 6-chloro-4H-1,3-benzodioxine-7-sulfonyl chloride.
What is the SMILES notation for 6-chloro-4H-1,3-benzodioxine-7-sulfonyl chloride?
The canonical SMILES for 6-chloro-4H-1,3-benzodioxine-7-sulfonyl chloride is O=S(=O)(Cl)c1cc2c(cc1Cl)COCO2.
What is the InChIKey of 6-chloro-4H-1,3-benzodioxine-7-sulfonyl chloride?
The InChIKey is LOVNDFNZJIRFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O4S/c9-6-1-5-3-13-4-14-7(5)2-8(6)15(10,11)12/h1-2H,3-4H2.
What are the key properties of 6-chloro-4H-1,3-benzodioxine-7-sulfonyl chloride?
6-chloro-4H-1,3-benzodioxine-7-sulfonyl chloride has a molecular weight of 269.11 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4H-1,3-benzodioxine-7-sulfonyl chloride is sourced from PubChem (CID 84712321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).