[(2R,3R,4R,5S,6S)-2-[(E)-2-(benzenesulfonyl)ethenyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane

C22H35IO4SSi — CID 140807460

IUPAC[(2R,3R,4R,5S,6S)-2-[(E)-2-(benzenesulfonyl)ethenyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](CI)O[C@@H](/C=C/S(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C22H35IO4SSi/c1-6-29(7-2,8-3)27-22-17(4)20(26-21(16-23)18(22)5)14-15-28(24,25)19-12-10-9-11-13-19/h9-15,17-18,20-22H,6-8,16H2,1-5H3/b15-14+/t17-,18+,20+,21-,22-/m1/s1
InChIKeyYGWJZZVWWJJSCA-DOZCZLCLSA-N
MW550.58 g/mol
LogP5.84
Rot. Bonds9

About [(2R,3R,4R,5S,6S)-2-[(E)-2-(benzenesulfonyl)ethenyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane

[(2R,3R,4R,5S,6S)-2-[(E)-2-(benzenesulfonyl)ethenyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane (PubChem CID 140807460) has the molecular formula C22H35IO4SSi and a molecular weight of 550.58 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-2-[(E)-2-(benzenesulfonyl)ethenyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-2-[(E)-2-(benzenesulfonyl)ethenyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane
PubChem CID140807460
Molecular FormulaC22H35IO4SSi
Molecular Weight550.58 g/mol
Exact Mass550.11
IUPAC Name[(2R,3R,4R,5S,6S)-2-[(E)-2-(benzenesulfonyl)ethenyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](CI)O[C@@H](/C=C/S(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C22H35IO4SSi/c1-6-29(7-2,8-3)27-22-17(4)20(26-21(16-23)18(22)5)14-15-28(24,25)19-12-10-9-11-13-19/h9-15,17-18,20-22H,6-8,16H2,1-5H3/b15-14+/t17-,18+,20+,21-,22-/m1/s1
InChIKeyYGWJZZVWWJJSCA-DOZCZLCLSA-N
XLogP5.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-2-[(E)-2-(benzenesulfonyl)ethenyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane?
The IUPAC name of [(2R,3R,4R,5S,6S)-2-[(E)-2-(benzenesulfonyl)ethenyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane (CID 140807460) is [(2R,3R,4R,5S,6S)-2-[(E)-2-(benzenesulfonyl)ethenyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-2-[(E)-2-(benzenesulfonyl)ethenyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane?
The canonical SMILES for [(2R,3R,4R,5S,6S)-2-[(E)-2-(benzenesulfonyl)ethenyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](CI)O[C@@H](/C=C/S(=O)(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of [(2R,3R,4R,5S,6S)-2-[(E)-2-(benzenesulfonyl)ethenyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane?
The InChIKey is YGWJZZVWWJJSCA-DOZCZLCLSA-N. The full InChI is InChI=1S/C22H35IO4SSi/c1-6-29(7-2,8-3)27-22-17(4)20(26-21(16-23)18(22)5)14-15-28(24,25)19-12-10-9-11-13-19/h9-15,17-18,20-22H,6-8,16H2,1-5H3/b15-14+/t17-,18+,20+,21-,22-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-2-[(E)-2-(benzenesulfonyl)ethenyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane?
[(2R,3R,4R,5S,6S)-2-[(E)-2-(benzenesulfonyl)ethenyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane has a molecular weight of 550.58 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-2-[(E)-2-(benzenesulfonyl)ethenyl]-6-(iodomethyl)-3,5-dimethyloxan-4-yl]oxy-triethylsilane is sourced from PubChem (CID 140807460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).