[(1R,2R,5S)-1-methyl-5-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate

C17H23FO4S — CID 101274535

IUPAC[(1R,2R,5S)-1-methyl-5-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate
SMILESCCCCC[C@]12CC[C@@H](OS(=O)(=O)c3ccc(F)cc3)[C@@]1(C)O2
InChIInChI=1S/C17H23FO4S/c1-3-4-5-11-17-12-10-15(16(17,2)22-17)21-23(19,20)14-8-6-13(18)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3/t15-,16-,17+/m1/s1
InChIKeyJQIBAUQLRAUOJR-ZACQAIPSSA-N
MW342.43 g/mol
LogP3.80
Rot. Bonds7

About [(1R,2R,5S)-1-methyl-5-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate

[(1R,2R,5S)-1-methyl-5-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate (PubChem CID 101274535) has the molecular formula C17H23FO4S and a molecular weight of 342.43 g/mol. Its IUPAC name is [(1R,2R,5S)-1-methyl-5-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,5S)-1-methyl-5-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate
PubChem CID101274535
Molecular FormulaC17H23FO4S
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name[(1R,2R,5S)-1-methyl-5-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate
SMILESCCCCC[C@]12CC[C@@H](OS(=O)(=O)c3ccc(F)cc3)[C@@]1(C)O2
InChIInChI=1S/C17H23FO4S/c1-3-4-5-11-17-12-10-15(16(17,2)22-17)21-23(19,20)14-8-6-13(18)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3/t15-,16-,17+/m1/s1
InChIKeyJQIBAUQLRAUOJR-ZACQAIPSSA-N
XLogP3.80
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-1-methyl-5-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate?
The IUPAC name of [(1R,2R,5S)-1-methyl-5-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate (CID 101274535) is [(1R,2R,5S)-1-methyl-5-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [(1R,2R,5S)-1-methyl-5-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate?
The canonical SMILES for [(1R,2R,5S)-1-methyl-5-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate is CCCCC[C@]12CC[C@@H](OS(=O)(=O)c3ccc(F)cc3)[C@@]1(C)O2.
What is the InChIKey of [(1R,2R,5S)-1-methyl-5-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate?
The InChIKey is JQIBAUQLRAUOJR-ZACQAIPSSA-N. The full InChI is InChI=1S/C17H23FO4S/c1-3-4-5-11-17-12-10-15(16(17,2)22-17)21-23(19,20)14-8-6-13(18)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3/t15-,16-,17+/m1/s1.
What are the key properties of [(1R,2R,5S)-1-methyl-5-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate?
[(1R,2R,5S)-1-methyl-5-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate has a molecular weight of 342.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-1-methyl-5-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 101274535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).