[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate

C26H40O5SSi — CID 44542413

IUPAC[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)[C@H](CCOCc2ccccc2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C26H40O5SSi/c1-21-13-15-24(16-14-21)32(27,28)30-19-22(2)25(31-33(6,7)26(3,4)5)17-18-29-20-23-11-9-8-10-12-23/h8-16,22,25H,17-20H2,1-7H3/t22-,25-/m0/s1
InChIKeyFQFZZHLBDANLHN-DHLKQENFSA-N
MW492.75 g/mol
LogP6.33
Rot. Bonds12

About [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate

[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate (PubChem CID 44542413) has the molecular formula C26H40O5SSi and a molecular weight of 492.75 g/mol. Its IUPAC name is [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate
PubChem CID44542413
Molecular FormulaC26H40O5SSi
Molecular Weight492.75 g/mol
Exact Mass492.24
IUPAC Name[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)[C@H](CCOCc2ccccc2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C26H40O5SSi/c1-21-13-15-24(16-14-21)32(27,28)30-19-22(2)25(31-33(6,7)26(3,4)5)17-18-29-20-23-11-9-8-10-12-23/h8-16,22,25H,17-20H2,1-7H3/t22-,25-/m0/s1
InChIKeyFQFZZHLBDANLHN-DHLKQENFSA-N
XLogP6.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.75
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
(2-Fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 15006307
2-(Benzyloxy)ethyl 4-methylbenzenesulfonate
CID 561375
3-(Benzyloxy)propyl 4-methylbenzene-1-sulfonate
CID 11151365
2-(2-(2-(Benzyloxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 12853231
1,2-Propanediol, 3-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate), (2S)-
CID 13644870
OTs-C6-OBn
CID 15525438
2-Methoxy-2-phenylethyl 4-methylbenzene-1-sulfonate
CID 3600088
1-(Benzyloxy)-3-[(4-methylbenzenesulfonyl)oxy]propan-2-ol
CID 4669333
[(2S,3S)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10946652
[(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 11109479
[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
CID 11635427

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate (CID 44542413) is [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](C)[C@H](CCOCc2ccccc2)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate?
The InChIKey is FQFZZHLBDANLHN-DHLKQENFSA-N. The full InChI is InChI=1S/C26H40O5SSi/c1-21-13-15-24(16-14-21)32(27,28)30-19-22(2)25(31-33(6,7)26(3,4)5)17-18-29-20-23-11-9-8-10-12-23/h8-16,22,25H,17-20H2,1-7H3/t22-,25-/m0/s1.
What are the key properties of [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate?
[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate has a molecular weight of 492.75 g/mol, XLogP of 6.33, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 44542413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).