methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate

C19H30O5SSi — CID 102238807

IUPACmethyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate
SMILESCOC(=O)C(C/C=C/CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O5SSi/c1-19(2,3)26(5,6)24-15-11-10-14-17(18(20)23-4)25(21,22)16-12-8-7-9-13-16/h7-13,17H,14-15H2,1-6H3/b11-10+
InChIKeyXNERUGNTHOXIAN-ZHACJKMWSA-N
MW398.60 g/mol
LogP3.97
Rot. Bonds8

About methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate

methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate (PubChem CID 102238807) has the molecular formula C19H30O5SSi and a molecular weight of 398.60 g/mol. Its IUPAC name is methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate
PubChem CID102238807
Molecular FormulaC19H30O5SSi
Molecular Weight398.60 g/mol
Exact Mass398.16
IUPAC Namemethyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate
SMILESCOC(=O)C(C/C=C/CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O5SSi/c1-19(2,3)26(5,6)24-15-11-10-14-17(18(20)23-4)25(21,22)16-12-8-7-9-13-16/h7-13,17H,14-15H2,1-6H3/b11-10+
InChIKeyXNERUGNTHOXIAN-ZHACJKMWSA-N
XLogP3.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 53.97
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

4-Hexenoic acid, 2-(phenylsulfonyl)-, methyl ester, (E)-
CID 5371576
Pokqvywtzkeiiy-uhfffaoysa-
CID 11100654
[(E)-6-(benzenesulfonyl)hex-5-enoxy]-tert-butyl-dimethylsilane
CID 11164088
[(E)-5-(benzenesulfonyl)pent-4-enoxy]-tert-butyl-dimethylsilane
CID 162405619
Tert-butyl(dimethyl)[[(2R)-2-methyl-3-(phenylsulfonyl)propyl]oxy]silane
CID 11142051
(3S)-4-{[Tert-butyl(dimethyl)silyl]oxy}-3-methylbutyl phenyl sulfone
CID 11782846
2-(Phenylsulfonyl)butanoic acid ethyl ester
CID 15130523
Ethyl 2-(benzenesulfonyl)-3-methylbutanoate
CID 15130525
(5Z)-8-(benzenesulfonyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one
CID 10901996
methyl (4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 11058149
(4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 11110960
Methyl 3-(benzenesulfonyl)-2,2-dimethylpropanoate
CID 11161172

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate?
The IUPAC name of methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate (CID 102238807) is methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate.
What is the SMILES notation for methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate?
The canonical SMILES for methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate is COC(=O)C(C/C=C/CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate?
The InChIKey is XNERUGNTHOXIAN-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H30O5SSi/c1-19(2,3)26(5,6)24-15-11-10-14-17(18(20)23-4)25(21,22)16-12-8-7-9-13-16/h7-13,17H,14-15H2,1-6H3/b11-10+.
What are the key properties of methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate?
methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate has a molecular weight of 398.60 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate is sourced from PubChem (CID 102238807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).