4-(1,3-dioxolan-4-yl)benzenesulfonyl chloride

C9H9ClO4S — CID 84706717

IUPAC4-(1,3-dioxolan-4-yl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(C2COCO2)cc1
InChIInChI=1S/C9H9ClO4S/c10-15(11,12)8-3-1-7(2-4-8)9-5-13-6-14-9/h1-4,9H,5-6H2
InChIKeyPHONCIMBGYTJSF-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.66
Rot. Bonds2

About 4-(1,3-dioxolan-4-yl)benzenesulfonyl chloride

4-(1,3-dioxolan-4-yl)benzenesulfonyl chloride (PubChem CID 84706717) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is 4-(1,3-dioxolan-4-yl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(1,3-dioxolan-4-yl)benzenesulfonyl chloride
PubChem CID84706717
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name4-(1,3-dioxolan-4-yl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(C2COCO2)cc1
InChIInChI=1S/C9H9ClO4S/c10-15(11,12)8-3-1-7(2-4-8)9-5-13-6-14-9/h1-4,9H,5-6H2
InChIKeyPHONCIMBGYTJSF-UHFFFAOYSA-N
XLogP1.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-dioxolan-4-yl)benzenesulfonyl 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 4-(1,3-dioxolan-4-yl)benzenesulfonyl chloride?
The IUPAC name of 4-(1,3-dioxolan-4-yl)benzenesulfonyl chloride (CID 84706717) is 4-(1,3-dioxolan-4-yl)benzenesulfonyl chloride.
What is the SMILES notation for 4-(1,3-dioxolan-4-yl)benzenesulfonyl chloride?
The canonical SMILES for 4-(1,3-dioxolan-4-yl)benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(C2COCO2)cc1.
What is the InChIKey of 4-(1,3-dioxolan-4-yl)benzenesulfonyl chloride?
The InChIKey is PHONCIMBGYTJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c10-15(11,12)8-3-1-7(2-4-8)9-5-13-6-14-9/h1-4,9H,5-6H2.
What are the key properties of 4-(1,3-dioxolan-4-yl)benzenesulfonyl chloride?
4-(1,3-dioxolan-4-yl)benzenesulfonyl chloride has a molecular weight of 248.69 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-4-yl)benzenesulfonyl chloride is sourced from PubChem (CID 84706717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).