1-[7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one

C17H20O5S — CID 15727661

IUPAC1-[7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one
SMILESC=CC(=O)C1(S(=O)(=O)c2ccccc2)CCCC2(C1)OCCO2
InChIInChI=1S/C17H20O5S/c1-2-15(18)16(23(19,20)14-7-4-3-5-8-14)9-6-10-17(13-16)21-11-12-22-17/h2-5,7-8H,1,6,9-13H2
InChIKeyWWNFQTSBROYVET-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.27
Rot. Bonds4

About 1-[7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one

1-[7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one (PubChem CID 15727661) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-[7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one
PubChem CID15727661
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name1-[7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one
SMILESC=CC(=O)C1(S(=O)(=O)c2ccccc2)CCCC2(C1)OCCO2
InChIInChI=1S/C17H20O5S/c1-2-15(18)16(23(19,20)14-7-4-3-5-8-14)9-6-10-17(13-16)21-11-12-22-17/h2-5,7-8H,1,6,9-13H2
InChIKeyWWNFQTSBROYVET-UHFFFAOYSA-N
XLogP2.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one (CID 15727661) is 1-[7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one is C=CC(=O)C1(S(=O)(=O)c2ccccc2)CCCC2(C1)OCCO2.
What is the InChIKey of 1-[7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one?
The InChIKey is WWNFQTSBROYVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c1-2-15(18)16(23(19,20)14-7-4-3-5-8-14)9-6-10-17(13-16)21-11-12-22-17/h2-5,7-8H,1,6,9-13H2.
What are the key properties of 1-[7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one?
1-[7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one has a molecular weight of 336.41 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one is sourced from PubChem (CID 15727661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).