[3-(benzenesulfonyl)cyclohepta-2,4-dien-1-yl]oxy-trimethylsilane

C16H22O3SSi — CID 68866653

IUPAC[3-(benzenesulfonyl)cyclohepta-2,4-dien-1-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)OC1C=C(S(=O)(=O)c2ccccc2)C=CCC1
InChIInChI=1S/C16H22O3SSi/c1-21(2,3)19-14-9-7-8-12-16(13-14)20(17,18)15-10-5-4-6-11-15/h4-6,8,10-14H,7,9H2,1-3H3
InChIKeyBRNQPISTYIYZSK-UHFFFAOYSA-N
MW322.50 g/mol
LogP3.91
Rot. Bonds4

About [3-(benzenesulfonyl)cyclohepta-2,4-dien-1-yl]oxy-trimethylsilane

[3-(benzenesulfonyl)cyclohepta-2,4-dien-1-yl]oxy-trimethylsilane (PubChem CID 68866653) has the molecular formula C16H22O3SSi and a molecular weight of 322.50 g/mol. Its IUPAC name is [3-(benzenesulfonyl)cyclohepta-2,4-dien-1-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[3-(benzenesulfonyl)cyclohepta-2,4-dien-1-yl]oxy-trimethylsilane
PubChem CID68866653
Molecular FormulaC16H22O3SSi
Molecular Weight322.50 g/mol
Exact Mass322.11
IUPAC Name[3-(benzenesulfonyl)cyclohepta-2,4-dien-1-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)OC1C=C(S(=O)(=O)c2ccccc2)C=CCC1
InChIInChI=1S/C16H22O3SSi/c1-21(2,3)19-14-9-7-8-12-16(13-14)20(17,18)15-10-5-4-6-11-15/h4-6,8,10-14H,7,9H2,1-3H3
InChIKeyBRNQPISTYIYZSK-UHFFFAOYSA-N
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-6-(benzenesulfonyl)hex-5-enoxy]-tert-butyl-dimethylsilane
CID 11164088
[(1R,2R)-2-[(E)-2-(benzenesulfonyl)ethenyl]cyclopropyl]oxy-tert-butyl-dimethylsilane
CID 11602512
(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 13174095
[(E)-5-(benzenesulfonyl)pent-4-enoxy]-tert-butyl-dimethylsilane
CID 162405619
Tert-butyl(dimethyl)[[(2R)-2-methyl-3-(phenylsulfonyl)propyl]oxy]silane
CID 11142051
(3S)-4-{[Tert-butyl(dimethyl)silyl]oxy}-3-methylbutyl phenyl sulfone
CID 11782846
3-(Benzenesulfonyl)propyl-triethoxysilane
CID 90226898
[(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 340333
(1R,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 340334
(1S,4S)-3-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]cyclohex-2-en-1-ol
CID 69913258
[(2S)-4-(benzenesulfonyl)butan-2-yl]oxy-tert-butyl-dimethylsilane
CID 11012900
[(4R,7E)-9-(benzenesulfonyl)-7-methylnona-1,7-dien-4-yl]oxy-tert-butyl-dimethylsilane
CID 11069577

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)cyclohepta-2,4-dien-1-yl]oxy-trimethylsilane?
The IUPAC name of [3-(benzenesulfonyl)cyclohepta-2,4-dien-1-yl]oxy-trimethylsilane (CID 68866653) is [3-(benzenesulfonyl)cyclohepta-2,4-dien-1-yl]oxy-trimethylsilane.
What is the SMILES notation for [3-(benzenesulfonyl)cyclohepta-2,4-dien-1-yl]oxy-trimethylsilane?
The canonical SMILES for [3-(benzenesulfonyl)cyclohepta-2,4-dien-1-yl]oxy-trimethylsilane is C[Si](C)(C)OC1C=C(S(=O)(=O)c2ccccc2)C=CCC1.
What is the InChIKey of [3-(benzenesulfonyl)cyclohepta-2,4-dien-1-yl]oxy-trimethylsilane?
The InChIKey is BRNQPISTYIYZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3SSi/c1-21(2,3)19-14-9-7-8-12-16(13-14)20(17,18)15-10-5-4-6-11-15/h4-6,8,10-14H,7,9H2,1-3H3.
What are the key properties of [3-(benzenesulfonyl)cyclohepta-2,4-dien-1-yl]oxy-trimethylsilane?
[3-(benzenesulfonyl)cyclohepta-2,4-dien-1-yl]oxy-trimethylsilane has a molecular weight of 322.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)cyclohepta-2,4-dien-1-yl]oxy-trimethylsilane is sourced from PubChem (CID 68866653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).