methyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hexanoate

C27H40O7S2Si — CID 11250022

IUPACmethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hexanoate
SMILESCOC(=O)CCC(CO[Si](C)(C)C(C)(C)C)C(CS(=O)(=O)c1ccccc1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H40O7S2Si/c1-27(2,3)37(5,6)34-19-22(17-18-26(28)33-4)23(20-35(29,30)24-13-9-7-10-14-24)21-36(31,32)25-15-11-8-12-16-25/h7-16,22-23H,17-21H2,1-6H3
InChIKeyBGRGVPNRKZUOED-UHFFFAOYSA-N
MW568.83 g/mol
LogP5.14
Rot. Bonds13

About methyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hexanoate

methyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hexanoate (PubChem CID 11250022) has the molecular formula C27H40O7S2Si and a molecular weight of 568.83 g/mol. Its IUPAC name is methyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hexanoate.

Molecular Properties

Compound Namemethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hexanoate
PubChem CID11250022
Molecular FormulaC27H40O7S2Si
Molecular Weight568.83 g/mol
Exact Mass568.20
IUPAC Namemethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hexanoate
SMILESCOC(=O)CCC(CO[Si](C)(C)C(C)(C)C)C(CS(=O)(=O)c1ccccc1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H40O7S2Si/c1-27(2,3)37(5,6)34-19-22(17-18-26(28)33-4)23(20-35(29,30)24-13-9-7-10-14-24)21-36(31,32)25-15-11-8-12-16-25/h7-16,22-23H,17-21H2,1-6H3
InChIKeyBGRGVPNRKZUOED-UHFFFAOYSA-N
XLogP5.14
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.83
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hexanoate with MolForge

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Related Compounds

ethyl (E)-6-(benzenesulfonyl)-4-[[dimethyl(phenyl)silyl]methyl]hex-5-enoate
CID 53304615
(3S,4R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-ethyloxan-2-one
CID 132556218
ethyl (E)-6-(benzenesulfonyl)-4-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-methylhex-5-enoate
CID 138971432
methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-2,5-dimethyl-2-phenylsulfanylhexanoate
CID 10453645
methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanoate
CID 10318011
Methyl 2-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]acetate
CID 11069919
trans-(3R,4R)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
CID 11395377
trans-(3R,4R)-2-(benzenesulfonyl)-3-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
CID 11421311
methyl (1S,2S,3S,4R)-2-[dimethyl(phenyl)silyl]-4-ethenyl-3-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1-carboxylate
CID 12122155
methyl (1S,2S,3S,4S)-2-[dimethyl(phenyl)silyl]-4-ethenyl-3-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1-carboxylate
CID 12122157
Ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-methylhexanoate
CID 12154231
Ethyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-propan-2-ylhexanoate
CID 12154232

Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hexanoate?
The IUPAC name of methyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hexanoate (CID 11250022) is methyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hexanoate.
What is the SMILES notation for methyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hexanoate?
The canonical SMILES for methyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hexanoate is COC(=O)CCC(CO[Si](C)(C)C(C)(C)C)C(CS(=O)(=O)c1ccccc1)CS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hexanoate?
The InChIKey is BGRGVPNRKZUOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O7S2Si/c1-27(2,3)37(5,6)34-19-22(17-18-26(28)33-4)23(20-35(29,30)24-13-9-7-10-14-24)21-36(31,32)25-15-11-8-12-16-25/h7-16,22-23H,17-21H2,1-6H3.
What are the key properties of methyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hexanoate?
methyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hexanoate has a molecular weight of 568.83 g/mol, XLogP of 5.14, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hexanoate is sourced from PubChem (CID 11250022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).