tert-butyl 3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate

C22H36O5SSi — CID 11761987

IUPACtert-butyl 3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
SMILESC=C(CO[Si](C)(C)C(C)(C)C)C(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H36O5SSi/c1-17(16-26-29(8,9)22(5,6)7)19(15-20(23)27-21(2,3)4)28(24,25)18-13-11-10-12-14-18/h10-14,19H,1,15-16H2,2-9H3
InChIKeyFEZOGFYWNCKRPB-UHFFFAOYSA-N
MW440.68 g/mol
LogP5.14
Rot. Bonds8

About tert-butyl 3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate

tert-butyl 3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate (PubChem CID 11761987) has the molecular formula C22H36O5SSi and a molecular weight of 440.68 g/mol. Its IUPAC name is tert-butyl 3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl 3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
PubChem CID11761987
Molecular FormulaC22H36O5SSi
Molecular Weight440.68 g/mol
Exact Mass440.21
IUPAC Nametert-butyl 3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
SMILESC=C(CO[Si](C)(C)C(C)(C)C)C(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H36O5SSi/c1-17(16-26-29(8,9)22(5,6)7)19(15-20(23)27-21(2,3)4)28(24,25)18-13-11-10-12-14-18/h10-14,19H,1,15-16H2,2-9H3
InChIKeyFEZOGFYWNCKRPB-UHFFFAOYSA-N
XLogP5.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 55.14
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

methyl (4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 11058149
Methyl 2-(benzenesulfonyl)-5-propa-1,2-dienoxypentanoate
CID 15437508
methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate
CID 102238807
ethyl (2R,4R)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxetane-2-carboxylate
CID 134953576
ethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate
CID 138971432
[(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 11145683
[(Z)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate
CID 142742367
methyl (5R)-2-(benzenesulfonyl)-5-[2-(ethoxycarbonyloxymethyl)prop-2-enoxy-di(propan-2-yl)silyl]oxyhept-6-enoate
CID 142742370
ethyl (E)-2-(benzenesulfonyl)-5-trimethylsilylpent-3-enoate
CID 10664899
(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one
CID 10980553
methyl (E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(oxan-2-yloxy)undec-4-en-9-ynoate
CID 11135620
[(E,3S,6S)-1-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate
CID 11362335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate?
The IUPAC name of tert-butyl 3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate (CID 11761987) is tert-butyl 3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate.
What is the SMILES notation for tert-butyl 3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate?
The canonical SMILES for tert-butyl 3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate is C=C(CO[Si](C)(C)C(C)(C)C)C(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate?
The InChIKey is FEZOGFYWNCKRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5SSi/c1-17(16-26-29(8,9)22(5,6)7)19(15-20(23)27-21(2,3)4)28(24,25)18-13-11-10-12-14-18/h10-14,19H,1,15-16H2,2-9H3.
What are the key properties of tert-butyl 3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate?
tert-butyl 3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate has a molecular weight of 440.68 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate is sourced from PubChem (CID 11761987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).