8-(benzenesulfonyl)-8-benzyl-1,4-dioxaspiro[4.5]dec-6-ene

C21H22O4S — CID 13213585

IUPAC8-(benzenesulfonyl)-8-benzyl-1,4-dioxaspiro[4.5]dec-6-ene
SMILESO=S(=O)(c1ccccc1)C1(Cc2ccccc2)C=CC2(CC1)OCCO2
InChIInChI=1S/C21H22O4S/c22-26(23,19-9-5-2-6-10-19)20(17-18-7-3-1-4-8-18)11-13-21(14-12-20)24-15-16-25-21/h1-11,13H,12,14-17H2
InChIKeyBYRHPVDVFCXTGW-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.53
Rot. Bonds4

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

8-(benzenesulfonyl)-8-benzyl-1,4-dioxaspiro[4.5]dec-6-ene (PubChem CID 13213585) has the molecular formula C21H22O4S and a molecular weight of 370.47 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-8-benzyl-1,4-dioxaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name8-(benzenesulfonyl)-8-benzyl-1,4-dioxaspiro[4.5]dec-6-ene
PubChem CID13213585
Molecular FormulaC21H22O4S
Molecular Weight370.47 g/mol
Exact Mass370.12
IUPAC Name8-(benzenesulfonyl)-8-benzyl-1,4-dioxaspiro[4.5]dec-6-ene
SMILESO=S(=O)(c1ccccc1)C1(Cc2ccccc2)C=CC2(CC1)OCCO2
InChIInChI=1S/C21H22O4S/c22-26(23,19-9-5-2-6-10-19)20(17-18-7-3-1-4-8-18)11-13-21(14-12-20)24-15-16-25-21/h1-11,13H,12,14-17H2
InChIKeyBYRHPVDVFCXTGW-UHFFFAOYSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.53
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-benzyl-1,4-dioxaspiro[4.5]dec-6-ene?
The IUPAC name of 8-(benzenesulfonyl)-8-benzyl-1,4-dioxaspiro[4.5]dec-6-ene (CID 13213585) is 8-(benzenesulfonyl)-8-benzyl-1,4-dioxaspiro[4.5]dec-6-ene.
What is the SMILES notation for 8-(benzenesulfonyl)-8-benzyl-1,4-dioxaspiro[4.5]dec-6-ene?
The canonical SMILES for 8-(benzenesulfonyl)-8-benzyl-1,4-dioxaspiro[4.5]dec-6-ene is O=S(=O)(c1ccccc1)C1(Cc2ccccc2)C=CC2(CC1)OCCO2.
What is the InChIKey of 8-(benzenesulfonyl)-8-benzyl-1,4-dioxaspiro[4.5]dec-6-ene?
The InChIKey is BYRHPVDVFCXTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4S/c22-26(23,19-9-5-2-6-10-19)20(17-18-7-3-1-4-8-18)11-13-21(14-12-20)24-15-16-25-21/h1-11,13H,12,14-17H2.
What are the key properties of 8-(benzenesulfonyl)-8-benzyl-1,4-dioxaspiro[4.5]dec-6-ene?
8-(benzenesulfonyl)-8-benzyl-1,4-dioxaspiro[4.5]dec-6-ene has a molecular weight of 370.47 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-8-benzyl-1,4-dioxaspiro[4.5]dec-6-ene is sourced from PubChem (CID 13213585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).