5-(benzenesulfonyl)-8-trimethylsilyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one

C18H22O4SSi — CID 11639147

IUPAC5-(benzenesulfonyl)-8-trimethylsilyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one
SMILESC[Si](C)(C)C1=C2COCCC(S(=O)(=O)c3ccccc3)=C2CC1=O
InChIInChI=1S/C18H22O4SSi/c1-24(2,3)18-15-12-22-10-9-17(14(15)11-16(18)19)23(20,21)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyQMWILQRTPJFUEP-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.28
Rot. Bonds3

About 5-(benzenesulfonyl)-8-trimethylsilyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one

5-(benzenesulfonyl)-8-trimethylsilyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one (PubChem CID 11639147) has the molecular formula C18H22O4SSi and a molecular weight of 362.52 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-8-trimethylsilyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-8-trimethylsilyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one
PubChem CID11639147
Molecular FormulaC18H22O4SSi
Molecular Weight362.52 g/mol
Exact Mass362.10
IUPAC Name5-(benzenesulfonyl)-8-trimethylsilyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one
SMILESC[Si](C)(C)C1=C2COCCC(S(=O)(=O)c3ccccc3)=C2CC1=O
InChIInChI=1S/C18H22O4SSi/c1-24(2,3)18-15-12-22-10-9-17(14(15)11-16(18)19)23(20,21)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyQMWILQRTPJFUEP-UHFFFAOYSA-N
XLogP3.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.28
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

Ethyl 3-(benzenesulfonyl)-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
CID 15093063
ethyl (3S)-3-(benzenesulfonyl)-5-oxo-2-trimethylsilylcyclopentene-1-carboxylate
CID 168328456
8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 10938668
8-(benzenesulfonyl)-4-hydroxy-3-trimethylsilyl-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 10992444
8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 11049257
8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 11049258
5-(Benzenesulfonyl)-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one
CID 11572853
8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 11761565
3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2H-furan-5-one
CID 14816193
5-(benzenesulfonyl)-7-butyl-3,5-dihydro-1H-cyclopenta[c]pyran-6-one
CID 102084574
1,5-Bis(benzenesulfonyl)-1,2,4,6-tetrahydrocyclopenta[d]oxepin-7-one
CID 102279387

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-8-trimethylsilyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
The IUPAC name of 5-(benzenesulfonyl)-8-trimethylsilyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one (CID 11639147) is 5-(benzenesulfonyl)-8-trimethylsilyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one.
What is the SMILES notation for 5-(benzenesulfonyl)-8-trimethylsilyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
The canonical SMILES for 5-(benzenesulfonyl)-8-trimethylsilyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one is C[Si](C)(C)C1=C2COCCC(S(=O)(=O)c3ccccc3)=C2CC1=O.
What is the InChIKey of 5-(benzenesulfonyl)-8-trimethylsilyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
The InChIKey is QMWILQRTPJFUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4SSi/c1-24(2,3)18-15-12-22-10-9-17(14(15)11-16(18)19)23(20,21)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3.
What are the key properties of 5-(benzenesulfonyl)-8-trimethylsilyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
5-(benzenesulfonyl)-8-trimethylsilyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one has a molecular weight of 362.52 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-8-trimethylsilyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one is sourced from PubChem (CID 11639147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).