[(1R,2R,4R,7R)-2-fluoro-7-bicyclo[2.2.1]heptanyl] methanesulfonate

C8H13FO3S — CID 23328450

IUPAC[(1R,2R,4R,7R)-2-fluoro-7-bicyclo[2.2.1]heptanyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1[C@@H]2CC[C@H]1[C@H](F)C2
InChIInChI=1S/C8H13FO3S/c1-13(10,11)12-8-5-2-3-6(8)7(9)4-5/h5-8H,2-4H2,1H3/t5-,6+,7-,8-/m1/s1
InChIKeySKCRQDBNUZDNEK-ULAWRXDQSA-N
MW208.25 g/mol
LogP1.10
Rot. Bonds2

About [(1R,2R,4R,7R)-2-fluoro-7-bicyclo[2.2.1]heptanyl] methanesulfonate

[(1R,2R,4R,7R)-2-fluoro-7-bicyclo[2.2.1]heptanyl] methanesulfonate (PubChem CID 23328450) has the molecular formula C8H13FO3S and a molecular weight of 208.25 g/mol. Its IUPAC name is [(1R,2R,4R,7R)-2-fluoro-7-bicyclo[2.2.1]heptanyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2R,4R,7R)-2-fluoro-7-bicyclo[2.2.1]heptanyl] methanesulfonate
PubChem CID23328450
Molecular FormulaC8H13FO3S
Molecular Weight208.25 g/mol
Exact Mass208.06
IUPAC Name[(1R,2R,4R,7R)-2-fluoro-7-bicyclo[2.2.1]heptanyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1[C@@H]2CC[C@H]1[C@H](F)C2
InChIInChI=1S/C8H13FO3S/c1-13(10,11)12-8-5-2-3-6(8)7(9)4-5/h5-8H,2-4H2,1H3/t5-,6+,7-,8-/m1/s1
InChIKeySKCRQDBNUZDNEK-ULAWRXDQSA-N
XLogP1.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,4R,7R)-2-fluoro-7-bicyclo[2.2.1]heptanyl] methanesulfonate?
The IUPAC name of [(1R,2R,4R,7R)-2-fluoro-7-bicyclo[2.2.1]heptanyl] methanesulfonate (CID 23328450) is [(1R,2R,4R,7R)-2-fluoro-7-bicyclo[2.2.1]heptanyl] methanesulfonate.
What is the SMILES notation for [(1R,2R,4R,7R)-2-fluoro-7-bicyclo[2.2.1]heptanyl] methanesulfonate?
The canonical SMILES for [(1R,2R,4R,7R)-2-fluoro-7-bicyclo[2.2.1]heptanyl] methanesulfonate is CS(=O)(=O)O[C@@H]1[C@@H]2CC[C@H]1[C@H](F)C2.
What is the InChIKey of [(1R,2R,4R,7R)-2-fluoro-7-bicyclo[2.2.1]heptanyl] methanesulfonate?
The InChIKey is SKCRQDBNUZDNEK-ULAWRXDQSA-N. The full InChI is InChI=1S/C8H13FO3S/c1-13(10,11)12-8-5-2-3-6(8)7(9)4-5/h5-8H,2-4H2,1H3/t5-,6+,7-,8-/m1/s1.
What are the key properties of [(1R,2R,4R,7R)-2-fluoro-7-bicyclo[2.2.1]heptanyl] methanesulfonate?
[(1R,2R,4R,7R)-2-fluoro-7-bicyclo[2.2.1]heptanyl] methanesulfonate has a molecular weight of 208.25 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,7R)-2-fluoro-7-bicyclo[2.2.1]heptanyl] methanesulfonate is sourced from PubChem (CID 23328450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).