[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate

C23H42O4SSi — CID 11374137

IUPAC[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate
SMILESCC[C@H](C)C[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O4SSi/c1-10-18(3)16-20(22(11-2)27-29(8,9)23(5,6)7)17-26-28(24,25)21-14-12-19(4)13-15-21/h12-15,18,20,22H,10-11,16-17H2,1-9H3/t18-,20-,22+/m0/s1
InChIKeyYVTOLDBHOKJBSJ-RCZSKKKRSA-N
MW442.74 g/mol
LogP6.55
Rot. Bonds11

About [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate

[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate (PubChem CID 11374137) has the molecular formula C23H42O4SSi and a molecular weight of 442.74 g/mol. Its IUPAC name is [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate
PubChem CID11374137
Molecular FormulaC23H42O4SSi
Molecular Weight442.74 g/mol
Exact Mass442.26
IUPAC Name[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate
SMILESCC[C@H](C)C[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O4SSi/c1-10-18(3)16-20(22(11-2)27-29(8,9)23(5,6)7)17-26-28(24,25)21-14-12-19(4)13-15-21/h12-15,18,20,22H,10-11,16-17H2,1-9H3/t18-,20-,22+/m0/s1
InChIKeyYVTOLDBHOKJBSJ-RCZSKKKRSA-N
XLogP6.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.74
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate
CID 141319014
2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
CID 134842478
[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate
CID 90411478
[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate
CID 140658604
[(E,2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyldec-7-enyl] 4-methylbenzenesulfonate
CID 46854952
[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate
CID 11417434
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate
CID 72712609
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-(1-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate
CID 157261521
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate
CID 140752000
[(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10950015

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate (CID 11374137) is [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate is CC[C@H](C)C[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@@H](CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate?
The InChIKey is YVTOLDBHOKJBSJ-RCZSKKKRSA-N. The full InChI is InChI=1S/C23H42O4SSi/c1-10-18(3)16-20(22(11-2)27-29(8,9)23(5,6)7)17-26-28(24,25)21-14-12-19(4)13-15-21/h12-15,18,20,22H,10-11,16-17H2,1-9H3/t18-,20-,22+/m0/s1.
What are the key properties of [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate?
[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate has a molecular weight of 442.74 g/mol, XLogP of 6.55, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11374137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).