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

C18H17FO4S — CID 101274536

IUPAC[(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate
SMILESC[C@]12CC[C@@H](OS(=O)(=O)c3ccc(F)cc3)[C@@]1(c1ccccc1)O2
InChIInChI=1S/C18H17FO4S/c1-17-12-11-16(18(17,23-17)13-5-3-2-4-6-13)22-24(20,21)15-9-7-14(19)8-10-15/h2-10,16H,11-12H2,1H3/t16-,17+,18-/m1/s1
InChIKeyFJPNNGWDEFRLNA-FGTMMUONSA-N
MW348.40 g/mol
LogP3.38
Rot. Bonds4

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

[(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate (PubChem CID 101274536) has the molecular formula C18H17FO4S and a molecular weight of 348.40 g/mol. Its IUPAC name is [(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate
PubChem CID101274536
Molecular FormulaC18H17FO4S
Molecular Weight348.40 g/mol
Exact Mass348.08
IUPAC Name[(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate
SMILESC[C@]12CC[C@@H](OS(=O)(=O)c3ccc(F)cc3)[C@@]1(c1ccccc1)O2
InChIInChI=1S/C18H17FO4S/c1-17-12-11-16(18(17,23-17)13-5-3-2-4-6-13)22-24(20,21)15-9-7-14(19)8-10-15/h2-10,16H,11-12H2,1H3/t16-,17+,18-/m1/s1
InChIKeyFJPNNGWDEFRLNA-FGTMMUONSA-N
XLogP3.38
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate?
The IUPAC name of [(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate (CID 101274536) is [(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate?
The canonical SMILES for [(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate is C[C@]12CC[C@@H](OS(=O)(=O)c3ccc(F)cc3)[C@@]1(c1ccccc1)O2.
What is the InChIKey of [(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate?
The InChIKey is FJPNNGWDEFRLNA-FGTMMUONSA-N. The full InChI is InChI=1S/C18H17FO4S/c1-17-12-11-16(18(17,23-17)13-5-3-2-4-6-13)22-24(20,21)15-9-7-14(19)8-10-15/h2-10,16H,11-12H2,1H3/t16-,17+,18-/m1/s1.
What are the key properties of [(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate?
[(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate has a molecular weight of 348.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 101274536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).