[(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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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).