[(E)-5,5-bis(benzenesulfonyl)-2-methyl-8-phenyloct-2-en-7-ynyl]-trimethylsilane

C30H34O4S2Si — CID 10929691

IUPAC[(E)-5,5-bis(benzenesulfonyl)-2-methyl-8-phenyloct-2-en-7-ynyl]-trimethylsilane
SMILESC/C(=C\CC(CC#Cc1ccccc1)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C[Si](C)(C)C
InChIInChI=1S/C30H34O4S2Si/c1-26(25-37(2,3)4)22-24-30(23-14-17-27-15-8-5-9-16-27,35(31,32)28-18-10-6-11-19-28)36(33,34)29-20-12-7-13-21-29/h5-13,15-16,18-22H,23-25H2,1-4H3/b26-22+
InChIKeyYMKRFYWDXHOBCL-XTCLZLMSSA-N
MW550.82 g/mol
LogP6.75
Rot. Bonds9

About [(E)-5,5-bis(benzenesulfonyl)-2-methyl-8-phenyloct-2-en-7-ynyl]-trimethylsilane

[(E)-5,5-bis(benzenesulfonyl)-2-methyl-8-phenyloct-2-en-7-ynyl]-trimethylsilane (PubChem CID 10929691) has the molecular formula C30H34O4S2Si and a molecular weight of 550.82 g/mol. Its IUPAC name is [(E)-5,5-bis(benzenesulfonyl)-2-methyl-8-phenyloct-2-en-7-ynyl]-trimethylsilane.

Molecular Properties

Compound Name[(E)-5,5-bis(benzenesulfonyl)-2-methyl-8-phenyloct-2-en-7-ynyl]-trimethylsilane
PubChem CID10929691
Molecular FormulaC30H34O4S2Si
Molecular Weight550.82 g/mol
Exact Mass550.17
IUPAC Name[(E)-5,5-bis(benzenesulfonyl)-2-methyl-8-phenyloct-2-en-7-ynyl]-trimethylsilane
SMILESC/C(=C\CC(CC#Cc1ccccc1)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C[Si](C)(C)C
InChIInChI=1S/C30H34O4S2Si/c1-26(25-37(2,3)4)22-24-30(23-14-17-27-15-8-5-9-16-27,35(31,32)28-18-10-6-11-19-28)36(33,34)29-20-12-7-13-21-29/h5-13,15-16,18-22H,23-25H2,1-4H3/b26-22+
InChIKeyYMKRFYWDXHOBCL-XTCLZLMSSA-N
XLogP6.75
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.82
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate
CID 10554928
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 11220803
[(6E)-4-(benzenesulfonyl)nona-6,8-dien-1-yn-4-yl]sulfonylbenzene
CID 101452070
4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid
CID 14976890
3-but-2-ynylsulfonylprop-1-ynylbenzene
CID 86057005
dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
CID 11196924
[(8E)-6,6-bis(benzenesulfonyl)-3,9-dimethyl-10-tributylstannyldeca-1,8-dien-3-yl] acetate
CID 10652890
(3,3-dimethyl-6-phenylhex-1-en-5-yn-2-yl)oxy-trimethylsilane
CID 11807842
(E)-3-methyl-5-phenylpent-2-en-4-yn-1-ol
CID 10797282
[(Z)-3-methyl-4-trimethylsilylbut-2-enyl]-diphenyl-sulfanylidene-λ5-phosphane
CID 46179845
(3-chloro-5-methylhex-4-en-3-yl)sulfonylbenzene
CID 13200831
diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 177389121

Frequently Asked Questions

What is the IUPAC name of [(E)-5,5-bis(benzenesulfonyl)-2-methyl-8-phenyloct-2-en-7-ynyl]-trimethylsilane?
The IUPAC name of [(E)-5,5-bis(benzenesulfonyl)-2-methyl-8-phenyloct-2-en-7-ynyl]-trimethylsilane (CID 10929691) is [(E)-5,5-bis(benzenesulfonyl)-2-methyl-8-phenyloct-2-en-7-ynyl]-trimethylsilane.
What is the SMILES notation for [(E)-5,5-bis(benzenesulfonyl)-2-methyl-8-phenyloct-2-en-7-ynyl]-trimethylsilane?
The canonical SMILES for [(E)-5,5-bis(benzenesulfonyl)-2-methyl-8-phenyloct-2-en-7-ynyl]-trimethylsilane is C/C(=C\CC(CC#Cc1ccccc1)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C[Si](C)(C)C.
What is the InChIKey of [(E)-5,5-bis(benzenesulfonyl)-2-methyl-8-phenyloct-2-en-7-ynyl]-trimethylsilane?
The InChIKey is YMKRFYWDXHOBCL-XTCLZLMSSA-N. The full InChI is InChI=1S/C30H34O4S2Si/c1-26(25-37(2,3)4)22-24-30(23-14-17-27-15-8-5-9-16-27,35(31,32)28-18-10-6-11-19-28)36(33,34)29-20-12-7-13-21-29/h5-13,15-16,18-22H,23-25H2,1-4H3/b26-22+.
What are the key properties of [(E)-5,5-bis(benzenesulfonyl)-2-methyl-8-phenyloct-2-en-7-ynyl]-trimethylsilane?
[(E)-5,5-bis(benzenesulfonyl)-2-methyl-8-phenyloct-2-en-7-ynyl]-trimethylsilane has a molecular weight of 550.82 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5,5-bis(benzenesulfonyl)-2-methyl-8-phenyloct-2-en-7-ynyl]-trimethylsilane is sourced from PubChem (CID 10929691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).