8-(benzenesulfonyl)-8-prop-2-enyl-1,4-dioxaspiro[4.5]dec-6-ene

C17H20O4S — CID 13213583

IUPAC8-(benzenesulfonyl)-8-prop-2-enyl-1,4-dioxaspiro[4.5]dec-6-ene
SMILESC=CCC1(S(=O)(=O)c2ccccc2)C=CC2(CC1)OCCO2
InChIInChI=1S/C17H20O4S/c1-2-8-16(22(18,19)15-6-4-3-5-7-15)9-11-17(12-10-16)20-13-14-21-17/h2-7,9,11H,1,8,10,12-14H2
InChIKeyXQWDTDCOYPGTSQ-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.87
Rot. Bonds4

About 8-(benzenesulfonyl)-8-prop-2-enyl-1,4-dioxaspiro[4.5]dec-6-ene

8-(benzenesulfonyl)-8-prop-2-enyl-1,4-dioxaspiro[4.5]dec-6-ene (PubChem CID 13213583) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-8-prop-2-enyl-1,4-dioxaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name8-(benzenesulfonyl)-8-prop-2-enyl-1,4-dioxaspiro[4.5]dec-6-ene
PubChem CID13213583
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name8-(benzenesulfonyl)-8-prop-2-enyl-1,4-dioxaspiro[4.5]dec-6-ene
SMILESC=CCC1(S(=O)(=O)c2ccccc2)C=CC2(CC1)OCCO2
InChIInChI=1S/C17H20O4S/c1-2-8-16(22(18,19)15-6-4-3-5-7-15)9-11-17(12-10-16)20-13-14-21-17/h2-7,9,11H,1,8,10,12-14H2
InChIKeyXQWDTDCOYPGTSQ-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-8-prop-2-enyl-1,4-dioxaspiro[4.5]dec-6-ene?
The IUPAC name of 8-(benzenesulfonyl)-8-prop-2-enyl-1,4-dioxaspiro[4.5]dec-6-ene (CID 13213583) is 8-(benzenesulfonyl)-8-prop-2-enyl-1,4-dioxaspiro[4.5]dec-6-ene.
What is the SMILES notation for 8-(benzenesulfonyl)-8-prop-2-enyl-1,4-dioxaspiro[4.5]dec-6-ene?
The canonical SMILES for 8-(benzenesulfonyl)-8-prop-2-enyl-1,4-dioxaspiro[4.5]dec-6-ene is C=CCC1(S(=O)(=O)c2ccccc2)C=CC2(CC1)OCCO2.
What is the InChIKey of 8-(benzenesulfonyl)-8-prop-2-enyl-1,4-dioxaspiro[4.5]dec-6-ene?
The InChIKey is XQWDTDCOYPGTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-2-8-16(22(18,19)15-6-4-3-5-7-15)9-11-17(12-10-16)20-13-14-21-17/h2-7,9,11H,1,8,10,12-14H2.
What are the key properties of 8-(benzenesulfonyl)-8-prop-2-enyl-1,4-dioxaspiro[4.5]dec-6-ene?
8-(benzenesulfonyl)-8-prop-2-enyl-1,4-dioxaspiro[4.5]dec-6-ene has a molecular weight of 320.41 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-8-prop-2-enyl-1,4-dioxaspiro[4.5]dec-6-ene is sourced from PubChem (CID 13213583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).