[4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate

C20H23FO6S — CID 15614353

IUPAC[4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCOC1OC(COCc2ccccc2)C(F)C1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23FO6S/c1-14-8-10-16(11-9-14)28(22,23)27-19-18(21)17(26-20(19)24-2)13-25-12-15-6-4-3-5-7-15/h3-11,17-20H,12-13H2,1-2H3
InChIKeyVFDARUHLXBMNSL-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.00
Rot. Bonds8

About [4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate

[4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 15614353) has the molecular formula C20H23FO6S and a molecular weight of 410.46 g/mol. Its IUPAC name is [4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID15614353
Molecular FormulaC20H23FO6S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Name[4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCOC1OC(COCc2ccccc2)C(F)C1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23FO6S/c1-14-8-10-16(11-9-14)28(22,23)27-19-18(21)17(26-20(19)24-2)13-25-12-15-6-4-3-5-7-15/h3-11,17-20H,12-13H2,1-2H3
InChIKeyVFDARUHLXBMNSL-UHFFFAOYSA-N
XLogP3.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 15614354
[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 102328749
(2R,3R,4R,5R,6R)-5-fluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59651545
[(2R,3R,4S,5S,6S)-6-methoxy-4-(4-methylphenyl)sulfonyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102328750
[(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate
CID 54131403
[(2R,3R,4S,5S,6R)-3-acetyloxy-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10724583
(3R,4R,5R)-3-fluoro-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 126693162
(2S,3R,4R,5S)-3-fluoro-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 118336610
[(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate
CID 14052139
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(2S,3S,4S,5R,6R)-4-methoxy-5-[(2R,3S,4S,5R,6R)-4-methoxy-3-(4-methylphenyl)sulfonyloxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-2-octoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 71659415
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate (CID 15614353) is [4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate is COC1OC(COCc2ccccc2)C(F)C1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is VFDARUHLXBMNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO6S/c1-14-8-10-16(11-9-14)28(22,23)27-19-18(21)17(26-20(19)24-2)13-25-12-15-6-4-3-5-7-15/h3-11,17-20H,12-13H2,1-2H3.
What are the key properties of [4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
[4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 410.46 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15614353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).