4-(4-chlorophenyl)sulfonyl-1,3-benzodioxole

C13H9ClO4S — CID 173269681

IUPAC4-(4-chlorophenyl)sulfonyl-1,3-benzodioxole
SMILESO=S(=O)(c1ccc(Cl)cc1)c1cccc2c1OCO2
InChIInChI=1S/C13H9ClO4S/c14-9-4-6-10(7-5-9)19(15,16)12-3-1-2-11-13(12)18-8-17-11/h1-7H,8H2
InChIKeyQUPOSLZDLGNLMA-UHFFFAOYSA-N
MW296.73 g/mol
LogP2.90
Rot. Bonds2

About 4-(4-chlorophenyl)sulfonyl-1,3-benzodioxole

4-(4-chlorophenyl)sulfonyl-1,3-benzodioxole (PubChem CID 173269681) has the molecular formula C13H9ClO4S and a molecular weight of 296.73 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-1,3-benzodioxole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-1,3-benzodioxole
PubChem CID173269681
Molecular FormulaC13H9ClO4S
Molecular Weight296.73 g/mol
Exact Mass295.99
IUPAC Name4-(4-chlorophenyl)sulfonyl-1,3-benzodioxole
SMILESO=S(=O)(c1ccc(Cl)cc1)c1cccc2c1OCO2
InChIInChI=1S/C13H9ClO4S/c14-9-4-6-10(7-5-9)19(15,16)12-3-1-2-11-13(12)18-8-17-11/h1-7H,8H2
InChIKeyQUPOSLZDLGNLMA-UHFFFAOYSA-N
XLogP2.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-1,3-benzodioxole?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-1,3-benzodioxole (CID 173269681) is 4-(4-chlorophenyl)sulfonyl-1,3-benzodioxole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-1,3-benzodioxole?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-1,3-benzodioxole is O=S(=O)(c1ccc(Cl)cc1)c1cccc2c1OCO2.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-1,3-benzodioxole?
The InChIKey is QUPOSLZDLGNLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO4S/c14-9-4-6-10(7-5-9)19(15,16)12-3-1-2-11-13(12)18-8-17-11/h1-7H,8H2.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-1,3-benzodioxole?
4-(4-chlorophenyl)sulfonyl-1,3-benzodioxole has a molecular weight of 296.73 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-1,3-benzodioxole is sourced from PubChem (CID 173269681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).