[(1S,4S)-2-(benzenesulfonyl)-4-methoxycyclohex-2-en-1-yl]-dimethyl-phenylsilane

C21H26O3SSi — CID 10249577

IUPAC[(1S,4S)-2-(benzenesulfonyl)-4-methoxycyclohex-2-en-1-yl]-dimethyl-phenylsilane
SMILESCO[C@@H]1C=C(S(=O)(=O)c2ccccc2)[C@@H]([Si](C)(C)c2ccccc2)CC1
InChIInChI=1S/C21H26O3SSi/c1-24-17-14-15-21(26(2,3)19-12-8-5-9-13-19)20(16-17)25(22,23)18-10-6-4-7-11-18/h4-13,16-17,21H,14-15H2,1-3H3/t17-,21-/m0/s1
InChIKeyYDWOPNGONHDUKI-UWJYYQICSA-N
MW386.59 g/mol
LogP4.14
Rot. Bonds5

About [(1S,4S)-2-(benzenesulfonyl)-4-methoxycyclohex-2-en-1-yl]-dimethyl-phenylsilane

[(1S,4S)-2-(benzenesulfonyl)-4-methoxycyclohex-2-en-1-yl]-dimethyl-phenylsilane (PubChem CID 10249577) has the molecular formula C21H26O3SSi and a molecular weight of 386.59 g/mol. Its IUPAC name is [(1S,4S)-2-(benzenesulfonyl)-4-methoxycyclohex-2-en-1-yl]-dimethyl-phenylsilane.

Molecular Properties

Compound Name[(1S,4S)-2-(benzenesulfonyl)-4-methoxycyclohex-2-en-1-yl]-dimethyl-phenylsilane
PubChem CID10249577
Molecular FormulaC21H26O3SSi
Molecular Weight386.59 g/mol
Exact Mass386.14
IUPAC Name[(1S,4S)-2-(benzenesulfonyl)-4-methoxycyclohex-2-en-1-yl]-dimethyl-phenylsilane
SMILESCO[C@@H]1C=C(S(=O)(=O)c2ccccc2)[C@@H]([Si](C)(C)c2ccccc2)CC1
InChIInChI=1S/C21H26O3SSi/c1-24-17-14-15-21(26(2,3)19-12-8-5-9-13-19)20(16-17)25(22,23)18-10-6-4-7-11-18/h4-13,16-17,21H,14-15H2,1-3H3/t17-,21-/m0/s1
InChIKeyYDWOPNGONHDUKI-UWJYYQICSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 54.14
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

[(3S,6S)-3-methoxy-6-methylcyclohexen-1-yl]sulfonylbenzene
CID 11777707
3,3-Bis(benzenesulfonyl)-2-ethenyloxane
CID 11761019
6-(Benzenesulfonyl)hexan-2-yloxy-tri(propan-2-yl)silane
CID 72747865
[(1R)-3-(benzenesulfonyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 101872588
[(2S,3R,7Z)-5,5-bis(benzenesulfonyl)-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-3-yl]oxy-trimethylsilane
CID 134927843
[(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane
CID 134928558
[(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene
CID 134979645
[(3R,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene
CID 134979646
5,6-Bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 426830
(5-Methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene
CID 10999464
[(2E,4Z)-1-methoxynona-2,4-dien-4-yl]sulfonylbenzene
CID 102470792
(1r)-(3-Benzenesulfonylcyclohepta-2,4-dienyloxy)-trimethylsilane
CID 10471395

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2-(benzenesulfonyl)-4-methoxycyclohex-2-en-1-yl]-dimethyl-phenylsilane?
The IUPAC name of [(1S,4S)-2-(benzenesulfonyl)-4-methoxycyclohex-2-en-1-yl]-dimethyl-phenylsilane (CID 10249577) is [(1S,4S)-2-(benzenesulfonyl)-4-methoxycyclohex-2-en-1-yl]-dimethyl-phenylsilane.
What is the SMILES notation for [(1S,4S)-2-(benzenesulfonyl)-4-methoxycyclohex-2-en-1-yl]-dimethyl-phenylsilane?
The canonical SMILES for [(1S,4S)-2-(benzenesulfonyl)-4-methoxycyclohex-2-en-1-yl]-dimethyl-phenylsilane is CO[C@@H]1C=C(S(=O)(=O)c2ccccc2)[C@@H]([Si](C)(C)c2ccccc2)CC1.
What is the InChIKey of [(1S,4S)-2-(benzenesulfonyl)-4-methoxycyclohex-2-en-1-yl]-dimethyl-phenylsilane?
The InChIKey is YDWOPNGONHDUKI-UWJYYQICSA-N. The full InChI is InChI=1S/C21H26O3SSi/c1-24-17-14-15-21(26(2,3)19-12-8-5-9-13-19)20(16-17)25(22,23)18-10-6-4-7-11-18/h4-13,16-17,21H,14-15H2,1-3H3/t17-,21-/m0/s1.
What are the key properties of [(1S,4S)-2-(benzenesulfonyl)-4-methoxycyclohex-2-en-1-yl]-dimethyl-phenylsilane?
[(1S,4S)-2-(benzenesulfonyl)-4-methoxycyclohex-2-en-1-yl]-dimethyl-phenylsilane has a molecular weight of 386.59 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-2-(benzenesulfonyl)-4-methoxycyclohex-2-en-1-yl]-dimethyl-phenylsilane is sourced from PubChem (CID 10249577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).