5-[5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-6-yl]-1,3-benzodioxole

C21H20O4S — CID 10619035

IUPAC5-[5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-6-yl]-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)OCO4)CC3(CC3)C2)cc1
InChIInChI=1S/C21H20O4S/c1-26(22,23)16-5-2-14(3-6-16)17-11-21(8-9-21)12-18(17)15-4-7-19-20(10-15)25-13-24-19/h2-7,10H,8-9,11-13H2,1H3
InChIKeyMUBCEZUXQKGARZ-UHFFFAOYSA-N
MW368.45 g/mol
LogP4.30
Rot. Bonds3

About 5-[5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-6-yl]-1,3-benzodioxole

5-[5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-6-yl]-1,3-benzodioxole (PubChem CID 10619035) has the molecular formula C21H20O4S and a molecular weight of 368.45 g/mol. Its IUPAC name is 5-[5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-6-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-6-yl]-1,3-benzodioxole
PubChem CID10619035
Molecular FormulaC21H20O4S
Molecular Weight368.45 g/mol
Exact Mass368.11
IUPAC Name5-[5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-6-yl]-1,3-benzodioxole
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)OCO4)CC3(CC3)C2)cc1
InChIInChI=1S/C21H20O4S/c1-26(22,23)16-5-2-14(3-6-16)17-11-21(8-9-21)12-18(17)15-4-7-19-20(10-15)25-13-24-19/h2-7,10H,8-9,11-13H2,1H3
InChIKeyMUBCEZUXQKGARZ-UHFFFAOYSA-N
XLogP4.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-6-yl]-1,3-benzodioxole?
The IUPAC name of 5-[5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-6-yl]-1,3-benzodioxole (CID 10619035) is 5-[5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-6-yl]-1,3-benzodioxole.
What is the SMILES notation for 5-[5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-6-yl]-1,3-benzodioxole?
The canonical SMILES for 5-[5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-6-yl]-1,3-benzodioxole is CS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)OCO4)CC3(CC3)C2)cc1.
What is the InChIKey of 5-[5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-6-yl]-1,3-benzodioxole?
The InChIKey is MUBCEZUXQKGARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S/c1-26(22,23)16-5-2-14(3-6-16)17-11-21(8-9-21)12-18(17)15-4-7-19-20(10-15)25-13-24-19/h2-7,10H,8-9,11-13H2,1H3.
What are the key properties of 5-[5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-6-yl]-1,3-benzodioxole?
5-[5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-6-yl]-1,3-benzodioxole has a molecular weight of 368.45 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-en-6-yl]-1,3-benzodioxole is sourced from PubChem (CID 10619035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).