methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enoate

C29H34O5SSi — CID 102238802

IUPACmethyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enoate
SMILESC=C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34O5SSi/c1-6-23(27(28(30)33-5)35(31,32)24-16-10-7-11-17-24)22-34-36(29(2,3)4,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h6-21,23,27H,1,22H2,2-5H3/t23-,27?/m0/s1
InChIKeyFCWQZTSISPOMMK-DCCUJTHKSA-N
MW522.74 g/mol
LogP4.38
Rot. Bonds10

About methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enoate

methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enoate (PubChem CID 102238802) has the molecular formula C29H34O5SSi and a molecular weight of 522.74 g/mol. Its IUPAC name is methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enoate
PubChem CID102238802
Molecular FormulaC29H34O5SSi
Molecular Weight522.74 g/mol
Exact Mass522.19
IUPAC Namemethyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enoate
SMILESC=C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34O5SSi/c1-6-23(27(28(30)33-5)35(31,32)24-16-10-7-11-17-24)22-34-36(29(2,3)4,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h6-21,23,27H,1,22H2,2-5H3/t23-,27?/m0/s1
InChIKeyFCWQZTSISPOMMK-DCCUJTHKSA-N
XLogP4.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.74
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-(benzenesulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane
CID 10994068
methyl (4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 11058149
[(E)-5-(benzenesulfonyl)pent-4-enoxy]-tert-butyl-diphenylsilane
CID 16081893
ethyl (E)-6-(benzenesulfonyl)-4-[[dimethyl(phenyl)silyl]methyl]hex-5-enoate
CID 53304615
methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
CID 102238800
methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate
CID 102238807
(3R,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-one
CID 10028719
(5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one
CID 11016780
[(2S)-4-(benzenesulfonyl)-2-methylbutoxy]-tert-butyl-diphenylsilane
CID 10837955
1-Methoxycarbonylcyclohexa-2,4-diene-1-sulfonate;triphenylsulfanium
CID 22481312
ethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate
CID 139795159
2-(2,2-Dimethylbutanoyloxy)ethanesulfonate;triphenylsulfanium
CID 158707541

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enoate?
The IUPAC name of methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enoate (CID 102238802) is methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enoate.
What is the SMILES notation for methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enoate?
The canonical SMILES for methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enoate is C=C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enoate?
The InChIKey is FCWQZTSISPOMMK-DCCUJTHKSA-N. The full InChI is InChI=1S/C29H34O5SSi/c1-6-23(27(28(30)33-5)35(31,32)24-16-10-7-11-17-24)22-34-36(29(2,3)4,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h6-21,23,27H,1,22H2,2-5H3/t23-,27?/m0/s1.
What are the key properties of methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enoate?
methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enoate has a molecular weight of 522.74 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enoate is sourced from PubChem (CID 102238802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).