[(1R,2R,4S)-2-fluoro-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate

C14H17FO4S — CID 90388782

IUPAC[(1R,2R,4S)-2-fluoro-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@]2(F)C[C@@H]3CC[C@H]2O3)cc1
InChIInChI=1S/C14H17FO4S/c1-10-2-5-12(6-3-10)20(16,17)18-9-14(15)8-11-4-7-13(14)19-11/h2-3,5-6,11,13H,4,7-9H2,1H3/t11-,13+,14+/m0/s1
InChIKeyKHOWMHUTKRDJEH-IACUBPJLSA-N
MW300.35 g/mol
LogP2.36
Rot. Bonds4

About [(1R,2R,4S)-2-fluoro-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate

[(1R,2R,4S)-2-fluoro-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 90388782) has the molecular formula C14H17FO4S and a molecular weight of 300.35 g/mol. Its IUPAC name is [(1R,2R,4S)-2-fluoro-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,4S)-2-fluoro-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID90388782
Molecular FormulaC14H17FO4S
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name[(1R,2R,4S)-2-fluoro-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@]2(F)C[C@@H]3CC[C@H]2O3)cc1
InChIInChI=1S/C14H17FO4S/c1-10-2-5-12(6-3-10)20(16,17)18-9-14(15)8-11-4-7-13(14)19-11/h2-3,5-6,11,13H,4,7-9H2,1H3/t11-,13+,14+/m0/s1
InChIKeyKHOWMHUTKRDJEH-IACUBPJLSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(1R,2R,4S)-2-fluoro-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R,4S)-2-fluoro-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate (CID 90388782) is [(1R,2R,4S)-2-fluoro-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R,4S)-2-fluoro-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R,4S)-2-fluoro-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@]2(F)C[C@@H]3CC[C@H]2O3)cc1.
What is the InChIKey of [(1R,2R,4S)-2-fluoro-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is KHOWMHUTKRDJEH-IACUBPJLSA-N. The full InChI is InChI=1S/C14H17FO4S/c1-10-2-5-12(6-3-10)20(16,17)18-9-14(15)8-11-4-7-13(14)19-11/h2-3,5-6,11,13H,4,7-9H2,1H3/t11-,13+,14+/m0/s1.
What are the key properties of [(1R,2R,4S)-2-fluoro-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate?
[(1R,2R,4S)-2-fluoro-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 300.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-fluoro-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 90388782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).