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

C20H23FO6S — CID 87728337

IUPAC[(2S,3R,4S,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@H](F)[C@@H]1OS(=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/t17-,18+,19+,20+/m1/s1
InChIKeyVFDARUHLXBMNSL-FYQPLNBISA-N
MW410.46 g/mol
LogP3.00
Rot. Bonds8

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

[(2S,3R,4S,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 87728337) has the molecular formula C20H23FO6S and a molecular weight of 410.46 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID87728337
Molecular FormulaC20H23FO6S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Name[(2S,3R,4S,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@H](F)[C@@H]1OS(=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/t17-,18+,19+,20+/m1/s1
InChIKeyVFDARUHLXBMNSL-FYQPLNBISA-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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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R,4S,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate (CID 87728337) is [(2S,3R,4S,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R,4S,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R,4S,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate is CO[C@H]1O[C@H](COCc2ccccc2)[C@H](F)[C@@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3R,4S,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is VFDARUHLXBMNSL-FYQPLNBISA-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/t17-,18+,19+,20+/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
[(2S,3R,4S,5R)-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 [(2S,3R,4S,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87728337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).