[(1R,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl] methanesulfonate

C21H35FO5SSi — CID 59834924

IUPAC[(1R,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC(CO[C@H]1CC[C@@H](OS(C)(=O)=O)C[C@@H]1F)c1ccccc1
InChIInChI=1S/C21H35FO5SSi/c1-21(2,3)29(5,6)27-20(16-10-8-7-9-11-16)15-25-19-13-12-17(14-18(19)22)26-28(4,23)24/h7-11,17-20H,12-15H2,1-6H3/t17-,18+,19+,20?/m1/s1
InChIKeyCOYTUXWXNRREIX-QYRWZOIFSA-N
MW446.66 g/mol
LogP5.00
Rot. Bonds8

About [(1R,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl] methanesulfonate

[(1R,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl] methanesulfonate (PubChem CID 59834924) has the molecular formula C21H35FO5SSi and a molecular weight of 446.66 g/mol. Its IUPAC name is [(1R,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl] methanesulfonate
PubChem CID59834924
Molecular FormulaC21H35FO5SSi
Molecular Weight446.66 g/mol
Exact Mass446.20
IUPAC Name[(1R,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC(CO[C@H]1CC[C@@H](OS(C)(=O)=O)C[C@@H]1F)c1ccccc1
InChIInChI=1S/C21H35FO5SSi/c1-21(2,3)29(5,6)27-20(16-10-8-7-9-11-16)15-25-19-13-12-17(14-18(19)22)26-28(4,23)24/h7-11,17-20H,12-15H2,1-6H3/t17-,18+,19+,20?/m1/s1
InChIKeyCOYTUXWXNRREIX-QYRWZOIFSA-N
XLogP5.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(1R,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl] methanesulfonate?
The IUPAC name of [(1R,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl] methanesulfonate (CID 59834924) is [(1R,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl] methanesulfonate.
What is the SMILES notation for [(1R,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl] methanesulfonate?
The canonical SMILES for [(1R,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl] methanesulfonate is CC(C)(C)[Si](C)(C)OC(CO[C@H]1CC[C@@H](OS(C)(=O)=O)C[C@@H]1F)c1ccccc1.
What is the InChIKey of [(1R,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl] methanesulfonate?
The InChIKey is COYTUXWXNRREIX-QYRWZOIFSA-N. The full InChI is InChI=1S/C21H35FO5SSi/c1-21(2,3)29(5,6)27-20(16-10-8-7-9-11-16)15-25-19-13-12-17(14-18(19)22)26-28(4,23)24/h7-11,17-20H,12-15H2,1-6H3/t17-,18+,19+,20?/m1/s1.
What are the key properties of [(1R,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl] methanesulfonate?
[(1R,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl] methanesulfonate has a molecular weight of 446.66 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl] methanesulfonate is sourced from PubChem (CID 59834924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).