[(1S)-1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]butoxy]-tri(propan-2-yl)silane

C21H36O4SSi — CID 15935886

IUPAC[(1S)-1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]butoxy]-tri(propan-2-yl)silane
SMILESCCC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1O[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H36O4SSi/c1-8-12-19(25-27(15(2)3,16(4)5)17(6)7)20-21(24-20)26(22,23)18-13-10-9-11-14-18/h9-11,13-17,19-21H,8,12H2,1-7H3/t19-,20+,21+/m0/s1
InChIKeyQJLXPAPGMMHIHO-PWRODBHTSA-N
MW412.67 g/mol
LogP5.55
Rot. Bonds10

About [(1S)-1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]butoxy]-tri(propan-2-yl)silane

[(1S)-1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]butoxy]-tri(propan-2-yl)silane (PubChem CID 15935886) has the molecular formula C21H36O4SSi and a molecular weight of 412.67 g/mol. Its IUPAC name is [(1S)-1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]butoxy]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(1S)-1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]butoxy]-tri(propan-2-yl)silane
PubChem CID15935886
Molecular FormulaC21H36O4SSi
Molecular Weight412.67 g/mol
Exact Mass412.21
IUPAC Name[(1S)-1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]butoxy]-tri(propan-2-yl)silane
SMILESCCC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1O[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H36O4SSi/c1-8-12-19(25-27(15(2)3,16(4)5)17(6)7)20-21(24-20)26(22,23)18-13-10-9-11-14-18/h9-11,13-17,19-21H,8,12H2,1-7H3/t19-,20+,21+/m0/s1
InChIKeyQJLXPAPGMMHIHO-PWRODBHTSA-N
XLogP5.55
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.67
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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
[(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 340333
5-[(E)-2-(benzenesulfonyl)ethenoxy]hexoxy-tert-butyl-dimethylsilane
CID 10548912
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,3R)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10994066
[(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
[(4R,7E)-9-(benzenesulfonyl)-7-methylnona-1,7-dien-4-yl]oxy-tert-butyl-dimethylsilane
CID 11069577
[(2R,3R)-1-[(2S)-6-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,4-dihydro-2H-pyran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane
CID 11227178
TBDMS(-2)[TBDMS(-3)][TBDMS(-4)]Xyl(b)-SPh
CID 11410668

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]butoxy]-tri(propan-2-yl)silane?
The IUPAC name of [(1S)-1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]butoxy]-tri(propan-2-yl)silane (CID 15935886) is [(1S)-1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]butoxy]-tri(propan-2-yl)silane.
What is the SMILES notation for [(1S)-1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]butoxy]-tri(propan-2-yl)silane?
The canonical SMILES for [(1S)-1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]butoxy]-tri(propan-2-yl)silane is CCC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1O[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1S)-1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]butoxy]-tri(propan-2-yl)silane?
The InChIKey is QJLXPAPGMMHIHO-PWRODBHTSA-N. The full InChI is InChI=1S/C21H36O4SSi/c1-8-12-19(25-27(15(2)3,16(4)5)17(6)7)20-21(24-20)26(22,23)18-13-10-9-11-14-18/h9-11,13-17,19-21H,8,12H2,1-7H3/t19-,20+,21+/m0/s1.
What are the key properties of [(1S)-1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]butoxy]-tri(propan-2-yl)silane?
[(1S)-1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]butoxy]-tri(propan-2-yl)silane has a molecular weight of 412.67 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]butoxy]-tri(propan-2-yl)silane is sourced from PubChem (CID 15935886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).