[(2S,3R,4R,5R)-5-(butoxymethyl)-4-fluoro-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate

C17H25FO6S — CID 89081049

IUPAC[(2S,3R,4R,5R)-5-(butoxymethyl)-4-fluoro-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate
SMILESCCCCOC[C@H]1O[C@H](OC)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1F
InChIInChI=1S/C17H25FO6S/c1-4-5-10-22-11-14-15(18)16(17(21-3)23-14)24-25(19,20)13-8-6-12(2)7-9-13/h6-9,14-17H,4-5,10-11H2,1-3H3/t14-,15-,16+,17+/m1/s1
InChIKeyRJMLPORNGGLYJQ-NCOADZHNSA-N
MW376.45 g/mol
LogP2.60
Rot. Bonds9

About [(2S,3R,4R,5R)-5-(butoxymethyl)-4-fluoro-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate

[(2S,3R,4R,5R)-5-(butoxymethyl)-4-fluoro-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 89081049) has the molecular formula C17H25FO6S and a molecular weight of 376.45 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-5-(butoxymethyl)-4-fluoro-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-5-(butoxymethyl)-4-fluoro-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID89081049
Molecular FormulaC17H25FO6S
Molecular Weight376.45 g/mol
Exact Mass376.14
IUPAC Name[(2S,3R,4R,5R)-5-(butoxymethyl)-4-fluoro-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate
SMILESCCCCOC[C@H]1O[C@H](OC)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1F
InChIInChI=1S/C17H25FO6S/c1-4-5-10-22-11-14-15(18)16(17(21-3)23-14)24-25(19,20)13-8-6-12(2)7-9-13/h6-9,14-17H,4-5,10-11H2,1-3H3/t14-,15-,16+,17+/m1/s1
InChIKeyRJMLPORNGGLYJQ-NCOADZHNSA-N
XLogP2.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-5-(butoxymethyl)-4-fluoro-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R,4R,5R)-5-(butoxymethyl)-4-fluoro-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate (CID 89081049) is [(2S,3R,4R,5R)-5-(butoxymethyl)-4-fluoro-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R,4R,5R)-5-(butoxymethyl)-4-fluoro-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R,4R,5R)-5-(butoxymethyl)-4-fluoro-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate is CCCCOC[C@H]1O[C@H](OC)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1F.
What is the InChIKey of [(2S,3R,4R,5R)-5-(butoxymethyl)-4-fluoro-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is RJMLPORNGGLYJQ-NCOADZHNSA-N. The full InChI is InChI=1S/C17H25FO6S/c1-4-5-10-22-11-14-15(18)16(17(21-3)23-14)24-25(19,20)13-8-6-12(2)7-9-13/h6-9,14-17H,4-5,10-11H2,1-3H3/t14-,15-,16+,17+/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-5-(butoxymethyl)-4-fluoro-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate?
[(2S,3R,4R,5R)-5-(butoxymethyl)-4-fluoro-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 376.45 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-5-(butoxymethyl)-4-fluoro-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 89081049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).