tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane

C32H42O5SSi — CID 10626812

IUPACtert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane
SMILESCC[C@H](O[C@@H](CCS(=O)(=O)c1ccc(C)cc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CO1
InChIInChI=1S/C32H42O5SSi/c1-6-30(31-24-35-31)37-26(21-22-38(33,34)27-19-17-25(2)18-20-27)23-36-39(32(3,4)5,28-13-9-7-10-14-28)29-15-11-8-12-16-29/h7-20,26,30-31H,6,21-24H2,1-5H3/t26-,30-,31+/m0/s1
InChIKeyMPVIKPCNNXCIEZ-HOSFBAFGSA-N
MW566.84 g/mol
LogP5.30
Rot. Bonds13

About tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane

tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane (PubChem CID 10626812) has the molecular formula C32H42O5SSi and a molecular weight of 566.84 g/mol. Its IUPAC name is tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane
PubChem CID10626812
Molecular FormulaC32H42O5SSi
Molecular Weight566.84 g/mol
Exact Mass566.25
IUPAC Nametert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane
SMILESCC[C@H](O[C@@H](CCS(=O)(=O)c1ccc(C)cc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CO1
InChIInChI=1S/C32H42O5SSi/c1-6-30(31-24-35-31)37-26(21-22-38(33,34)27-19-17-25(2)18-20-27)23-36-39(32(3,4)5,28-13-9-7-10-14-28)29-15-11-8-12-16-29/h7-20,26,30-31H,6,21-24H2,1-5H3/t26-,30-,31+/m0/s1
InChIKeyMPVIKPCNNXCIEZ-HOSFBAFGSA-N
XLogP5.30
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.84
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-oxo-phenyl-lambda6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10504946
tert-butyl-[(1S)-1-[(2S,3R)-3-[(S)-(4-methylphenyl)sulfinyl]oxiran-2-yl]ethoxy]-diphenylsilane
CID 10983467
[(2S,3R)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10994066
tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane
CID 10994473
tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane
CID 11061020
[(2R,3R)-3-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 11071445
[(2R,3R)-3-(benzenesulfonyl)-3-benzyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 14385208
tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
CID 101267916
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844185
tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane
CID 134882487
[1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2-methylpropoxy]-tri(propan-2-yl)silane
CID 134936211
[1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2-methylpropoxy]-triphenylsilane
CID 134936973

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane (CID 10626812) is tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane is CC[C@H](O[C@@H](CCS(=O)(=O)c1ccc(C)cc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CO1.
What is the InChIKey of tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane?
The InChIKey is MPVIKPCNNXCIEZ-HOSFBAFGSA-N. The full InChI is InChI=1S/C32H42O5SSi/c1-6-30(31-24-35-31)37-26(21-22-38(33,34)27-19-17-25(2)18-20-27)23-36-39(32(3,4)5,28-13-9-7-10-14-28)29-15-11-8-12-16-29/h7-20,26,30-31H,6,21-24H2,1-5H3/t26-,30-,31+/m0/s1.
What are the key properties of tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane?
tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane has a molecular weight of 566.84 g/mol, XLogP of 5.30, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane is sourced from PubChem (CID 10626812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).