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

C19H30O5SSi — CID 102238800

IUPACmethyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
SMILESC=C[C@@H](CO[Si](C)(C)C(C)(C)C)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O5SSi/c1-8-15(14-24-26(6,7)19(2,3)4)17(18(20)23-5)25(21,22)16-12-10-9-11-13-16/h8-13,15,17H,1,14H2,2-7H3/t15-,17?/m0/s1
InChIKeyKTYHWVYXSCBGHY-MYJWUSKBSA-N
MW398.60 g/mol
LogP3.83
Rot. Bonds8

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

methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate (PubChem CID 102238800) has the molecular formula C19H30O5SSi and a molecular weight of 398.60 g/mol. Its IUPAC name is methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
PubChem CID102238800
Molecular FormulaC19H30O5SSi
Molecular Weight398.60 g/mol
Exact Mass398.16
IUPAC Namemethyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
SMILESC=C[C@@H](CO[Si](C)(C)C(C)(C)C)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O5SSi/c1-8-15(14-24-26(6,7)19(2,3)4)17(18(20)23-5)25(21,22)16-12-10-9-11-13-16/h8-13,15,17H,1,14H2,2-7H3/t15-,17?/m0/s1
InChIKeyKTYHWVYXSCBGHY-MYJWUSKBSA-N
XLogP3.83
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 ≤ 53.83
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
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
Ethyl 3-(benzenesulfonylmethyl)-4,4,4-trifluoro-2-methyl-2-triethylsilyloxybutanoate
CID 13988925
Dimethyl 2-[(4-fluorophenyl)sulfonylmethyl]butanedioate
CID 58349679
methyl (4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 11058149
methyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate
CID 11219383
(R)-4-(tert-Butyldimethylsilyloxy)-3-methylbutyl pheny sulfone
CID 11267890
(3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one
CID 11413773

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate?
The IUPAC name of methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate (CID 102238800) is methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate.
What is the SMILES notation for methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate?
The canonical SMILES for methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate is C=C[C@@H](CO[Si](C)(C)C(C)(C)C)C(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate?
The InChIKey is KTYHWVYXSCBGHY-MYJWUSKBSA-N. The full InChI is InChI=1S/C19H30O5SSi/c1-8-15(14-24-26(6,7)19(2,3)4)17(18(20)23-5)25(21,22)16-12-10-9-11-13-16/h8-13,15,17H,1,14H2,2-7H3/t15-,17?/m0/s1.
What are the key properties of methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate?
methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate has a molecular weight of 398.60 g/mol, XLogP of 3.83, 8 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(dimethyl)silyl]oxymethyl]pent-4-enoate is sourced from PubChem (CID 102238800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).