[(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] methanesulfonate

C18H28O6S2Si — CID 13174097

IUPAC[(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C(S(=O)(=O)c2ccccc2)[C@@H](OS(C)(=O)=O)C1
InChIInChI=1S/C18H28O6S2Si/c1-18(2,3)27(5,6)24-14-12-16(23-25(4,19)20)17(13-14)26(21,22)15-10-8-7-9-11-15/h7-11,13-14,16H,12H2,1-6H3/t14-,16+/m1/s1
InChIKeyRETSWRHNQIZVQU-ZBFHGGJFSA-N
MW432.64 g/mol
LogP3.48
Rot. Bonds6

About [(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] methanesulfonate

[(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] methanesulfonate (PubChem CID 13174097) has the molecular formula C18H28O6S2Si and a molecular weight of 432.64 g/mol. Its IUPAC name is [(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] methanesulfonate.

Molecular Properties

Compound Name[(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] methanesulfonate
PubChem CID13174097
Molecular FormulaC18H28O6S2Si
Molecular Weight432.64 g/mol
Exact Mass432.11
IUPAC Name[(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C(S(=O)(=O)c2ccccc2)[C@@H](OS(C)(=O)=O)C1
InChIInChI=1S/C18H28O6S2Si/c1-18(2,3)27(5,6)24-14-12-16(23-25(4,19)20)17(13-14)26(21,22)15-10-8-7-9-11-15/h7-11,13-14,16H,12H2,1-6H3/t14-,16+/m1/s1
InChIKeyRETSWRHNQIZVQU-ZBFHGGJFSA-N
XLogP3.48
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.64
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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
[(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
4-[(E)-2-(benzenesulfonyl)ethenoxy]pentoxy-tert-butyl-dimethylsilane
CID 10762622
[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10914452
[(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 11004146
[(2S)-4-(benzenesulfonyl)butan-2-yl]oxy-tert-butyl-dimethylsilane
CID 11012900

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] methanesulfonate?
The IUPAC name of [(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] methanesulfonate (CID 13174097) is [(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] methanesulfonate.
What is the SMILES notation for [(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] methanesulfonate?
The canonical SMILES for [(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] methanesulfonate is CC(C)(C)[Si](C)(C)O[C@H]1C=C(S(=O)(=O)c2ccccc2)[C@@H](OS(C)(=O)=O)C1.
What is the InChIKey of [(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] methanesulfonate?
The InChIKey is RETSWRHNQIZVQU-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H28O6S2Si/c1-18(2,3)27(5,6)24-14-12-16(23-25(4,19)20)17(13-14)26(21,22)15-10-8-7-9-11-15/h7-11,13-14,16H,12H2,1-6H3/t14-,16+/m1/s1.
What are the key properties of [(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] methanesulfonate?
[(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] methanesulfonate has a molecular weight of 432.64 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] methanesulfonate is sourced from PubChem (CID 13174097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).