[(Z)-5-(benzenesulfinyl)-6-bromohex-4-enoxy]-tert-butyl-diphenylsilane

C28H33BrO2SSi — CID 134884761

IUPAC[(Z)-5-(benzenesulfinyl)-6-bromohex-4-enoxy]-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OCCC/C=C(/CBr)S(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33BrO2SSi/c1-28(2,3)33(26-18-9-5-10-19-26,27-20-11-6-12-21-27)31-22-14-13-17-25(23-29)32(30)24-15-7-4-8-16-24/h4-12,15-21H,13-14,22-23H2,1-3H3/b25-17-
InChIKeyCYRXBHOXGYAAQL-UQQQWYQISA-N
MW541.63 g/mol
LogP6.43
Rot. Bonds10

About [(Z)-5-(benzenesulfinyl)-6-bromohex-4-enoxy]-tert-butyl-diphenylsilane

[(Z)-5-(benzenesulfinyl)-6-bromohex-4-enoxy]-tert-butyl-diphenylsilane (PubChem CID 134884761) has the molecular formula C28H33BrO2SSi and a molecular weight of 541.63 g/mol. Its IUPAC name is [(Z)-5-(benzenesulfinyl)-6-bromohex-4-enoxy]-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(Z)-5-(benzenesulfinyl)-6-bromohex-4-enoxy]-tert-butyl-diphenylsilane
PubChem CID134884761
Molecular FormulaC28H33BrO2SSi
Molecular Weight541.63 g/mol
Exact Mass540.12
IUPAC Name[(Z)-5-(benzenesulfinyl)-6-bromohex-4-enoxy]-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OCCC/C=C(/CBr)S(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33BrO2SSi/c1-28(2,3)33(26-18-9-5-10-19-26,27-20-11-6-12-21-27)31-22-14-13-17-25(23-29)32(30)24-15-7-4-8-16-24/h4-12,15-21H,13-14,22-23H2,1-3H3/b25-17-
InChIKeyCYRXBHOXGYAAQL-UQQQWYQISA-N
XLogP6.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,6Z,10Z)-1-(tert-Butyldiphenylsilyloxy)-9-benzenesulfonyl-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 131749538
tert-butyl-[(Z,4S)-4-methyl-5-[(R)-phenylsulfinyl]pent-2-enoxy]-diphenylsilane
CID 10863530
[(2R)-3-(benzenesulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane
CID 10994068
(2R,3R,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(S)-phenylsulfinyl]pentan-3-ol
CID 11114419
(2R,3R,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol
CID 11734407
[(E)-5-(benzenesulfonyl)pent-4-enoxy]-tert-butyl-diphenylsilane
CID 16081893
tert-butyl-[(Z,4S)-4-methyl-5-[(S)-phenylsulfinyl]pent-2-enoxy]-diphenylsilane
CID 134880777
tert-butyl-[(E,4S)-4-methyl-5-[(R)-phenylsulfinyl]pent-2-enoxy]-diphenylsilane
CID 134880939
(2R,3S,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(R)-phenylsulfinyl]pentan-3-ol
CID 134933822
(2R,3S,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(S)-phenylsulfinyl]pentan-3-ol
CID 134934763
[(2Z)-6-(benzenesulfinyl)octa-2,6,7-trienoxy]-tert-butyl-diphenylsilane
CID 134972263
Tert-butyl-[4-(4-fluorophenyl)sulfonylbutoxy]-diphenylsilane
CID 10719175

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-(benzenesulfinyl)-6-bromohex-4-enoxy]-tert-butyl-diphenylsilane?
The IUPAC name of [(Z)-5-(benzenesulfinyl)-6-bromohex-4-enoxy]-tert-butyl-diphenylsilane (CID 134884761) is [(Z)-5-(benzenesulfinyl)-6-bromohex-4-enoxy]-tert-butyl-diphenylsilane.
What is the SMILES notation for [(Z)-5-(benzenesulfinyl)-6-bromohex-4-enoxy]-tert-butyl-diphenylsilane?
The canonical SMILES for [(Z)-5-(benzenesulfinyl)-6-bromohex-4-enoxy]-tert-butyl-diphenylsilane is CC(C)(C)[Si](OCCC/C=C(/CBr)S(=O)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-5-(benzenesulfinyl)-6-bromohex-4-enoxy]-tert-butyl-diphenylsilane?
The InChIKey is CYRXBHOXGYAAQL-UQQQWYQISA-N. The full InChI is InChI=1S/C28H33BrO2SSi/c1-28(2,3)33(26-18-9-5-10-19-26,27-20-11-6-12-21-27)31-22-14-13-17-25(23-29)32(30)24-15-7-4-8-16-24/h4-12,15-21H,13-14,22-23H2,1-3H3/b25-17-.
What are the key properties of [(Z)-5-(benzenesulfinyl)-6-bromohex-4-enoxy]-tert-butyl-diphenylsilane?
[(Z)-5-(benzenesulfinyl)-6-bromohex-4-enoxy]-tert-butyl-diphenylsilane has a molecular weight of 541.63 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-(benzenesulfinyl)-6-bromohex-4-enoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 134884761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).