8-(benzenesulfonyl)-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]dec-6-ene

C19H24O4S — CID 13213584

IUPAC8-(benzenesulfonyl)-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]dec-6-ene
SMILESCC(C)=CCC1(S(=O)(=O)c2ccccc2)C=CC2(CC1)OCCO2
InChIInChI=1S/C19H24O4S/c1-16(2)8-9-18(24(20,21)17-6-4-3-5-7-17)10-12-19(13-11-18)22-14-15-23-19/h3-8,10,12H,9,11,13-15H2,1-2H3
InChIKeyMWKAUAUFAABBLX-UHFFFAOYSA-N
MW348.46 g/mol
LogP3.65
Rot. Bonds4

About 8-(benzenesulfonyl)-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]dec-6-ene

8-(benzenesulfonyl)-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]dec-6-ene (PubChem CID 13213584) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name8-(benzenesulfonyl)-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]dec-6-ene
PubChem CID13213584
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Name8-(benzenesulfonyl)-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]dec-6-ene
SMILESCC(C)=CCC1(S(=O)(=O)c2ccccc2)C=CC2(CC1)OCCO2
InChIInChI=1S/C19H24O4S/c1-16(2)8-9-18(24(20,21)17-6-4-3-5-7-17)10-12-19(13-11-18)22-14-15-23-19/h3-8,10,12H,9,11,13-15H2,1-2H3
InChIKeyMWKAUAUFAABBLX-UHFFFAOYSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.65
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-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]dec-6-ene?
The IUPAC name of 8-(benzenesulfonyl)-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]dec-6-ene (CID 13213584) is 8-(benzenesulfonyl)-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]dec-6-ene.
What is the SMILES notation for 8-(benzenesulfonyl)-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]dec-6-ene?
The canonical SMILES for 8-(benzenesulfonyl)-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]dec-6-ene is CC(C)=CCC1(S(=O)(=O)c2ccccc2)C=CC2(CC1)OCCO2.
What is the InChIKey of 8-(benzenesulfonyl)-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]dec-6-ene?
The InChIKey is MWKAUAUFAABBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4S/c1-16(2)8-9-18(24(20,21)17-6-4-3-5-7-17)10-12-19(13-11-18)22-14-15-23-19/h3-8,10,12H,9,11,13-15H2,1-2H3.
What are the key properties of 8-(benzenesulfonyl)-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]dec-6-ene?
8-(benzenesulfonyl)-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]dec-6-ene has a molecular weight of 348.46 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]dec-6-ene is sourced from PubChem (CID 13213584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).