[(1S,6R)-2-(benzenesulfonyl)-2-benzyl-6-methoxycyclohexyl]-dimethyl-phenylsilane

C28H34O3SSi — CID 10961819

IUPAC[(1S,6R)-2-(benzenesulfonyl)-2-benzyl-6-methoxycyclohexyl]-dimethyl-phenylsilane
SMILESCO[C@@H]1CCCC(Cc2ccccc2)(S(=O)(=O)c2ccccc2)[C@H]1[Si](C)(C)c1ccccc1
InChIInChI=1S/C28H34O3SSi/c1-31-26-20-13-21-28(22-23-14-7-4-8-15-23,32(29,30)24-16-9-5-10-17-24)27(26)33(2,3)25-18-11-6-12-19-25/h4-12,14-19,26-27H,13,20-22H2,1-3H3/t26-,27+,28?/m1/s1
InChIKeyXHQWRIPVMDQGLJ-ANUFDVCNSA-N
MW478.73 g/mol
LogP5.63
Rot. Bonds7

About [(1S,6R)-2-(benzenesulfonyl)-2-benzyl-6-methoxycyclohexyl]-dimethyl-phenylsilane

[(1S,6R)-2-(benzenesulfonyl)-2-benzyl-6-methoxycyclohexyl]-dimethyl-phenylsilane (PubChem CID 10961819) has the molecular formula C28H34O3SSi and a molecular weight of 478.73 g/mol. Its IUPAC name is [(1S,6R)-2-(benzenesulfonyl)-2-benzyl-6-methoxycyclohexyl]-dimethyl-phenylsilane.

Molecular Properties

Compound Name[(1S,6R)-2-(benzenesulfonyl)-2-benzyl-6-methoxycyclohexyl]-dimethyl-phenylsilane
PubChem CID10961819
Molecular FormulaC28H34O3SSi
Molecular Weight478.73 g/mol
Exact Mass478.20
IUPAC Name[(1S,6R)-2-(benzenesulfonyl)-2-benzyl-6-methoxycyclohexyl]-dimethyl-phenylsilane
SMILESCO[C@@H]1CCCC(Cc2ccccc2)(S(=O)(=O)c2ccccc2)[C@H]1[Si](C)(C)c1ccccc1
InChIInChI=1S/C28H34O3SSi/c1-31-26-20-13-21-28(22-23-14-7-4-8-15-23,32(29,30)24-16-9-5-10-17-24)27(26)33(2,3)25-18-11-6-12-19-25/h4-12,14-19,26-27H,13,20-22H2,1-3H3/t26-,27+,28?/m1/s1
InChIKeyXHQWRIPVMDQGLJ-ANUFDVCNSA-N
XLogP5.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.73
LogP ≤ 55.63
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

[4-(Benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate
CID 102600722
[(3R,4R)-4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate
CID 134886653
[(3S,4R)-4-(benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate
CID 134886828
[[4-(Benzenesulfonyl)phenyl]-phenylmethoxy]-tert-butyl-dimethylsilane
CID 134948578
Tert-butyl-[4-(4-fluorophenyl)sulfonyl-5-phenylpentoxy]-diphenylsilane
CID 10578797
[(2R,3R)-3-(benzenesulfonyl)-3-(3-phenylpropyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10433715
2-(Benzenesulfonyl)-3-cyclohexyl-2-(2-phenylethyl)oxirane
CID 139704076
[(1R,3S)-3-[tert-butyl(diphenyl)silyl]cyclohexyl] 4-methylbenzenesulfonate
CID 9983147
[(1S,2S)-1-(benzenesulfonyl)-2-[(R)-cyclohexyl(methoxy)methyl]cyclopropyl]-trimethylsilane
CID 10385148
tert-butyl-[(1S,3S)-3-(4-tert-butylphenyl)sulfonyl-3-methylcyclohexyl]oxy-dimethylsilane
CID 10502467
[(Z)-1-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethenyl]benzene
CID 10572967
tert-butyl-[(1S,3R)-3-(4-tert-butylphenyl)sulfonyl-3-prop-2-enylcyclohexyl]oxy-dimethylsilane
CID 10575571

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-2-(benzenesulfonyl)-2-benzyl-6-methoxycyclohexyl]-dimethyl-phenylsilane?
The IUPAC name of [(1S,6R)-2-(benzenesulfonyl)-2-benzyl-6-methoxycyclohexyl]-dimethyl-phenylsilane (CID 10961819) is [(1S,6R)-2-(benzenesulfonyl)-2-benzyl-6-methoxycyclohexyl]-dimethyl-phenylsilane.
What is the SMILES notation for [(1S,6R)-2-(benzenesulfonyl)-2-benzyl-6-methoxycyclohexyl]-dimethyl-phenylsilane?
The canonical SMILES for [(1S,6R)-2-(benzenesulfonyl)-2-benzyl-6-methoxycyclohexyl]-dimethyl-phenylsilane is CO[C@@H]1CCCC(Cc2ccccc2)(S(=O)(=O)c2ccccc2)[C@H]1[Si](C)(C)c1ccccc1.
What is the InChIKey of [(1S,6R)-2-(benzenesulfonyl)-2-benzyl-6-methoxycyclohexyl]-dimethyl-phenylsilane?
The InChIKey is XHQWRIPVMDQGLJ-ANUFDVCNSA-N. The full InChI is InChI=1S/C28H34O3SSi/c1-31-26-20-13-21-28(22-23-14-7-4-8-15-23,32(29,30)24-16-9-5-10-17-24)27(26)33(2,3)25-18-11-6-12-19-25/h4-12,14-19,26-27H,13,20-22H2,1-3H3/t26-,27+,28?/m1/s1.
What are the key properties of [(1S,6R)-2-(benzenesulfonyl)-2-benzyl-6-methoxycyclohexyl]-dimethyl-phenylsilane?
[(1S,6R)-2-(benzenesulfonyl)-2-benzyl-6-methoxycyclohexyl]-dimethyl-phenylsilane has a molecular weight of 478.73 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-2-(benzenesulfonyl)-2-benzyl-6-methoxycyclohexyl]-dimethyl-phenylsilane is sourced from PubChem (CID 10961819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).