[(1S,2R,3S)-5-(benzenesulfonyl)-1-[(2S)-but-3-en-2-yl]-2-methyl-3-triethylsilyloxypentoxy]-triethylsilane

C28H52O4SSi2 — CID 140807474

IUPAC[(1S,2R,3S)-5-(benzenesulfonyl)-1-[(2S)-but-3-en-2-yl]-2-methyl-3-triethylsilyloxypentoxy]-triethylsilane
SMILESC=C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@H](CCS(=O)(=O)c1ccccc1)O[Si](CC)(CC)CC
InChIInChI=1S/C28H52O4SSi2/c1-10-24(8)28(32-35(14-5,15-6)16-7)25(9)27(31-34(11-2,12-3)13-4)22-23-33(29,30)26-20-18-17-19-21-26/h10,17-21,24-25,27-28H,1,11-16,22-23H2,2-9H3/t24-,25+,27-,28-/m0/s1
InChIKeyHPWVBLXSQYYHJP-XPCWZZLQSA-N
MW540.96 g/mol
LogP8.09
Rot. Bonds18

About [(1S,2R,3S)-5-(benzenesulfonyl)-1-[(2S)-but-3-en-2-yl]-2-methyl-3-triethylsilyloxypentoxy]-triethylsilane

[(1S,2R,3S)-5-(benzenesulfonyl)-1-[(2S)-but-3-en-2-yl]-2-methyl-3-triethylsilyloxypentoxy]-triethylsilane (PubChem CID 140807474) has the molecular formula C28H52O4SSi2 and a molecular weight of 540.96 g/mol. Its IUPAC name is [(1S,2R,3S)-5-(benzenesulfonyl)-1-[(2S)-but-3-en-2-yl]-2-methyl-3-triethylsilyloxypentoxy]-triethylsilane.

Molecular Properties

Compound Name[(1S,2R,3S)-5-(benzenesulfonyl)-1-[(2S)-but-3-en-2-yl]-2-methyl-3-triethylsilyloxypentoxy]-triethylsilane
PubChem CID140807474
Molecular FormulaC28H52O4SSi2
Molecular Weight540.96 g/mol
Exact Mass540.31
IUPAC Name[(1S,2R,3S)-5-(benzenesulfonyl)-1-[(2S)-but-3-en-2-yl]-2-methyl-3-triethylsilyloxypentoxy]-triethylsilane
SMILESC=C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@H](CCS(=O)(=O)c1ccccc1)O[Si](CC)(CC)CC
InChIInChI=1S/C28H52O4SSi2/c1-10-24(8)28(32-35(14-5,15-6)16-7)25(9)27(31-34(11-2,12-3)13-4)22-23-33(29,30)26-20-18-17-19-21-26/h10,17-21,24-25,27-28H,1,11-16,22-23H2,2-9H3/t24-,25+,27-,28-/m0/s1
InChIKeyHPWVBLXSQYYHJP-XPCWZZLQSA-N
XLogP8.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.96
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-5-(benzenesulfonyl)-1-[(2S)-but-3-en-2-yl]-2-methyl-3-triethylsilyloxypentoxy]-triethylsilane?
The IUPAC name of [(1S,2R,3S)-5-(benzenesulfonyl)-1-[(2S)-but-3-en-2-yl]-2-methyl-3-triethylsilyloxypentoxy]-triethylsilane (CID 140807474) is [(1S,2R,3S)-5-(benzenesulfonyl)-1-[(2S)-but-3-en-2-yl]-2-methyl-3-triethylsilyloxypentoxy]-triethylsilane.
What is the SMILES notation for [(1S,2R,3S)-5-(benzenesulfonyl)-1-[(2S)-but-3-en-2-yl]-2-methyl-3-triethylsilyloxypentoxy]-triethylsilane?
The canonical SMILES for [(1S,2R,3S)-5-(benzenesulfonyl)-1-[(2S)-but-3-en-2-yl]-2-methyl-3-triethylsilyloxypentoxy]-triethylsilane is C=C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@H](CCS(=O)(=O)c1ccccc1)O[Si](CC)(CC)CC.
What is the InChIKey of [(1S,2R,3S)-5-(benzenesulfonyl)-1-[(2S)-but-3-en-2-yl]-2-methyl-3-triethylsilyloxypentoxy]-triethylsilane?
The InChIKey is HPWVBLXSQYYHJP-XPCWZZLQSA-N. The full InChI is InChI=1S/C28H52O4SSi2/c1-10-24(8)28(32-35(14-5,15-6)16-7)25(9)27(31-34(11-2,12-3)13-4)22-23-33(29,30)26-20-18-17-19-21-26/h10,17-21,24-25,27-28H,1,11-16,22-23H2,2-9H3/t24-,25+,27-,28-/m0/s1.
What are the key properties of [(1S,2R,3S)-5-(benzenesulfonyl)-1-[(2S)-but-3-en-2-yl]-2-methyl-3-triethylsilyloxypentoxy]-triethylsilane?
[(1S,2R,3S)-5-(benzenesulfonyl)-1-[(2S)-but-3-en-2-yl]-2-methyl-3-triethylsilyloxypentoxy]-triethylsilane has a molecular weight of 540.96 g/mol, XLogP of 8.09, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-5-(benzenesulfonyl)-1-[(2S)-but-3-en-2-yl]-2-methyl-3-triethylsilyloxypentoxy]-triethylsilane is sourced from PubChem (CID 140807474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).