3-[1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypentyl]-2H-furan-5-one

C21H32O5SSi — CID 14816184

IUPAC3-[1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypentyl]-2H-furan-5-one
SMILESCC(C)(C)[Si](C)(C)OCCCCC(C1=CC(=O)OC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H32O5SSi/c1-21(2,3)28(4,5)26-14-10-9-13-19(17-15-20(22)25-16-17)27(23,24)18-11-7-6-8-12-18/h6-8,11-12,15,19H,9-10,13-14,16H2,1-5H3
InChIKeyIDNPVEHCHSVYFD-UHFFFAOYSA-N
MW424.64 g/mol
LogP4.50
Rot. Bonds9

About 3-[1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypentyl]-2H-furan-5-one

3-[1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypentyl]-2H-furan-5-one (PubChem CID 14816184) has the molecular formula C21H32O5SSi and a molecular weight of 424.64 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypentyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypentyl]-2H-furan-5-one
PubChem CID14816184
Molecular FormulaC21H32O5SSi
Molecular Weight424.64 g/mol
Exact Mass424.17
IUPAC Name3-[1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypentyl]-2H-furan-5-one
SMILESCC(C)(C)[Si](C)(C)OCCCCC(C1=CC(=O)OC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H32O5SSi/c1-21(2,3)28(4,5)26-14-10-9-13-19(17-15-20(22)25-16-17)27(23,24)18-11-7-6-8-12-18/h6-8,11-12,15,19H,9-10,13-14,16H2,1-5H3
InChIKeyIDNPVEHCHSVYFD-UHFFFAOYSA-N
XLogP4.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.64
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypentyl]-2H-furan-5-one?
The IUPAC name of 3-[1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypentyl]-2H-furan-5-one (CID 14816184) is 3-[1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypentyl]-2H-furan-5-one.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypentyl]-2H-furan-5-one?
The canonical SMILES for 3-[1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypentyl]-2H-furan-5-one is CC(C)(C)[Si](C)(C)OCCCCC(C1=CC(=O)OC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypentyl]-2H-furan-5-one?
The InChIKey is IDNPVEHCHSVYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5SSi/c1-21(2,3)28(4,5)26-14-10-9-13-19(17-15-20(22)25-16-17)27(23,24)18-11-7-6-8-12-18/h6-8,11-12,15,19H,9-10,13-14,16H2,1-5H3.
What are the key properties of 3-[1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypentyl]-2H-furan-5-one?
3-[1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypentyl]-2H-furan-5-one has a molecular weight of 424.64 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypentyl]-2H-furan-5-one is sourced from PubChem (CID 14816184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).