[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate

C28H35FO4SSi — CID 138975567

IUPAC[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC(CF)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H35FO4SSi/c1-23-17-19-25(20-18-23)34(30,31)32-21-11-12-24(22-29)33-35(28(2,3)4,26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-10,13-20,24H,11-12,21-22H2,1-4H3
InChIKeyNAMSZIPUMQYILR-UHFFFAOYSA-N
MW514.74 g/mol
LogP5.40
Rot. Bonds11

About [4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate

[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate (PubChem CID 138975567) has the molecular formula C28H35FO4SSi and a molecular weight of 514.74 g/mol. Its IUPAC name is [4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate
PubChem CID138975567
Molecular FormulaC28H35FO4SSi
Molecular Weight514.74 g/mol
Exact Mass514.20
IUPAC Name[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC(CF)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H35FO4SSi/c1-23-17-19-25(20-18-23)34(30,31)32-21-11-12-24(22-29)33-35(28(2,3)4,26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-10,13-20,24H,11-12,21-22H2,1-4H3
InChIKeyNAMSZIPUMQYILR-UHFFFAOYSA-N
XLogP5.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[(1R,2R)-2-fluorocyclohexyl] 4-methylbenzenesulfonate
CID 13278463
(2-Fluorocyclohexyl) 4-methylbenzenesulfonate
CID 13278462
[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 10961551
[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate
CID 10962352
Cyclohexane-1,4-diyl bis(4-methylbenzenesulfonate)
CID 265410
2-(4-Methylphenyl)sulfonyloxypentyl 4-methylbenzenesulfonate
CID 13171701
4-[Tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate
CID 15760345
(R)-2-bromo-7-((tert-butyldiphenylsilyl)oxy)hept-1-en-4-yl 4-methylbenzenesulfonate
CID 58077793
[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate
CID 101478840
[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate
CID 138981660
[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate
CID 10621631
[3-[Tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate
CID 57015394

Frequently Asked Questions

What is the IUPAC name of [4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate (CID 138975567) is [4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCC(CF)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of [4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate?
The InChIKey is NAMSZIPUMQYILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FO4SSi/c1-23-17-19-25(20-18-23)34(30,31)32-21-11-12-24(22-29)33-35(28(2,3)4,26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-10,13-20,24H,11-12,21-22H2,1-4H3.
What are the key properties of [4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate?
[4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate has a molecular weight of 514.74 g/mol, XLogP of 5.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 138975567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).