5-ethenyl-6-(3-methylsulfonylphenyl)-1,3-benzodioxole

C16H14O4S — CID 172909303

IUPAC5-ethenyl-6-(3-methylsulfonylphenyl)-1,3-benzodioxole
SMILESC=Cc1cc2c(cc1-c1cccc(S(C)(=O)=O)c1)OCO2
InChIInChI=1S/C16H14O4S/c1-3-11-8-15-16(20-10-19-15)9-14(11)12-5-4-6-13(7-12)21(2,17)18/h3-9H,1,10H2,2H3
InChIKeyHXSXXWJHPXEWEW-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.13
Rot. Bonds3

About 5-ethenyl-6-(3-methylsulfonylphenyl)-1,3-benzodioxole

5-ethenyl-6-(3-methylsulfonylphenyl)-1,3-benzodioxole (PubChem CID 172909303) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is 5-ethenyl-6-(3-methylsulfonylphenyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-ethenyl-6-(3-methylsulfonylphenyl)-1,3-benzodioxole
PubChem CID172909303
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Name5-ethenyl-6-(3-methylsulfonylphenyl)-1,3-benzodioxole
SMILESC=Cc1cc2c(cc1-c1cccc(S(C)(=O)=O)c1)OCO2
InChIInChI=1S/C16H14O4S/c1-3-11-8-15-16(20-10-19-15)9-14(11)12-5-4-6-13(7-12)21(2,17)18/h3-9H,1,10H2,2H3
InChIKeyHXSXXWJHPXEWEW-UHFFFAOYSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-6-(3-methylsulfonylphenyl)-1,3-benzodioxole?
The IUPAC name of 5-ethenyl-6-(3-methylsulfonylphenyl)-1,3-benzodioxole (CID 172909303) is 5-ethenyl-6-(3-methylsulfonylphenyl)-1,3-benzodioxole.
What is the SMILES notation for 5-ethenyl-6-(3-methylsulfonylphenyl)-1,3-benzodioxole?
The canonical SMILES for 5-ethenyl-6-(3-methylsulfonylphenyl)-1,3-benzodioxole is C=Cc1cc2c(cc1-c1cccc(S(C)(=O)=O)c1)OCO2.
What is the InChIKey of 5-ethenyl-6-(3-methylsulfonylphenyl)-1,3-benzodioxole?
The InChIKey is HXSXXWJHPXEWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S/c1-3-11-8-15-16(20-10-19-15)9-14(11)12-5-4-6-13(7-12)21(2,17)18/h3-9H,1,10H2,2H3.
What are the key properties of 5-ethenyl-6-(3-methylsulfonylphenyl)-1,3-benzodioxole?
5-ethenyl-6-(3-methylsulfonylphenyl)-1,3-benzodioxole has a molecular weight of 302.35 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-6-(3-methylsulfonylphenyl)-1,3-benzodioxole is sourced from PubChem (CID 172909303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).