8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one

C22H30O4SSi — CID 10938668

IUPAC8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one
SMILESCC(C)(C)[Si](C)(C)OC1CCCC2=CC(=O)CC2=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30O4SSi/c1-22(2,3)28(4,5)26-20-13-9-10-16-14-17(23)15-19(16)21(20)27(24,25)18-11-7-6-8-12-18/h6-8,11-12,14,20H,9-10,13,15H2,1-5H3
InChIKeyCMQVRMJPLWDKPZ-UHFFFAOYSA-N
MW418.63 g/mol
LogP5.19
Rot. Bonds4

About 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one

8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one (PubChem CID 10938668) has the molecular formula C22H30O4SSi and a molecular weight of 418.63 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one
PubChem CID10938668
Molecular FormulaC22H30O4SSi
Molecular Weight418.63 g/mol
Exact Mass418.16
IUPAC Name8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one
SMILESCC(C)(C)[Si](C)(C)OC1CCCC2=CC(=O)CC2=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30O4SSi/c1-22(2,3)28(4,5)26-20-13-9-10-16-14-17(23)15-19(16)21(20)27(24,25)18-11-7-6-8-12-18/h6-8,11-12,14,20H,9-10,13,15H2,1-5H3
InChIKeyCMQVRMJPLWDKPZ-UHFFFAOYSA-N
XLogP5.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(Benzenesulfonyl)-3-trimethylsilyl-1,4,5,6-tetrahydroinden-2-one
CID 10926063
(4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 11110960
8-(benzenesulfonyl)-3-trimethylsilyl-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 11337357
8-(benzenesulfonyl)-1-methyl-3-trimethylsilyl-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 101730492
methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate
CID 134842648
(E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione
CID 46894314
3-(Benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one
CID 89441340
8-(benzenesulfonyl)-7-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 10990344
8-(benzenesulfonyl)-4-hydroxy-3-trimethylsilyl-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 10992444
8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 11027425
8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 11038342
8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 11049257

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one?
The IUPAC name of 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one (CID 10938668) is 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one.
What is the SMILES notation for 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one?
The canonical SMILES for 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one is CC(C)(C)[Si](C)(C)OC1CCCC2=CC(=O)CC2=C1S(=O)(=O)c1ccccc1.
What is the InChIKey of 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one?
The InChIKey is CMQVRMJPLWDKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4SSi/c1-22(2,3)28(4,5)26-20-13-9-10-16-14-17(23)15-19(16)21(20)27(24,25)18-11-7-6-8-12-18/h6-8,11-12,14,20H,9-10,13,15H2,1-5H3.
What are the key properties of 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one?
8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one has a molecular weight of 418.63 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one is sourced from PubChem (CID 10938668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).