[(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]methyl 4-methylbenzenesulfonate

C29H35FO4SSi — CID 175872270

IUPAC[(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](F)C2)cc1
InChIInChI=1S/C29H35FO4SSi/c1-22-15-17-24(18-16-22)35(31,32)33-21-23-19-27(30)28(20-23)34-36(29(2,3)4,25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-18,23,27-28H,19-21H2,1-4H3/t23?,27-,28-/m0/s1
InChIKeyPIZMKZORRJOPQO-HMCKCBAOSA-N
MW526.75 g/mol
LogP5.39
Rot. Bonds8

About [(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]methyl 4-methylbenzenesulfonate

[(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]methyl 4-methylbenzenesulfonate (PubChem CID 175872270) has the molecular formula C29H35FO4SSi and a molecular weight of 526.75 g/mol. Its IUPAC name is [(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]methyl 4-methylbenzenesulfonate
PubChem CID175872270
Molecular FormulaC29H35FO4SSi
Molecular Weight526.75 g/mol
Exact Mass526.20
IUPAC Name[(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](F)C2)cc1
InChIInChI=1S/C29H35FO4SSi/c1-22-15-17-24(18-16-22)35(31,32)33-21-23-19-27(30)28(20-23)34-36(29(2,3)4,25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-18,23,27-28H,19-21H2,1-4H3/t23?,27-,28-/m0/s1
InChIKeyPIZMKZORRJOPQO-HMCKCBAOSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.75
LogP ≤ 55.39
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'}

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Launch Full Analysis

Related Compounds

[4-[Tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate
CID 138975567
(R)-2-bromo-7-((tert-butyldiphenylsilyl)oxy)hept-1-en-4-yl 4-methylbenzenesulfonate
CID 58077793
[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate
CID 138981660
5-[Tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate
CID 10074565
[(2R,3R)-3-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 11071445
[(E,2S,6S,8R)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethylnon-3-enyl] 4-methylbenzenesulfonate
CID 11467580
[(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] 4-methylbenzenesulfonate
CID 57338307
3-((Tert-butyldiphenylsilyl)oxy)propyl-1,1,2,2,3,3-d6 4-methylbenzene-sulfonate
CID 77134921
[(1R,3S)-3-[tert-butyl(diphenyl)silyl]cyclohexyl] 4-methylbenzenesulfonate
CID 9983147
[(1R,3S)-3-[dimethyl(phenyl)silyl]cyclohexyl] 4-methylbenzenesulfonate
CID 10430379
[(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11214697
2-[(1R,2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]ethyl 4-methylbenzenesulfonate
CID 11285802

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]methyl 4-methylbenzenesulfonate (CID 175872270) is [(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](F)C2)cc1.
What is the InChIKey of [(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]methyl 4-methylbenzenesulfonate?
The InChIKey is PIZMKZORRJOPQO-HMCKCBAOSA-N. The full InChI is InChI=1S/C29H35FO4SSi/c1-22-15-17-24(18-16-22)35(31,32)33-21-23-19-27(30)28(20-23)34-36(29(2,3)4,25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-18,23,27-28H,19-21H2,1-4H3/t23?,27-,28-/m0/s1.
What are the key properties of [(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]methyl 4-methylbenzenesulfonate?
[(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]methyl 4-methylbenzenesulfonate has a molecular weight of 526.75 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 175872270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).