[(1R,4S)-4-methyl-2-methylidene-1-bicyclo[4.1.0]heptanyl] trifluoromethanesulfonate

C10H13F3O3S — CID 162597522

IUPAC[(1R,4S)-4-methyl-2-methylidene-1-bicyclo[4.1.0]heptanyl] trifluoromethanesulfonate
SMILESC=C1C[C@@H](C)CC2C[C@]12OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H13F3O3S/c1-6-3-7(2)9(5-8(9)4-6)16-17(14,15)10(11,12)13/h6,8H,2-5H2,1H3/t6-,8?,9+/m1/s1
InChIKeyKVVDPQFJCLYBSJ-MSSDQNSGSA-N
MW270.27 g/mol
LogP2.60
Rot. Bonds2

About [(1R,4S)-4-methyl-2-methylidene-1-bicyclo[4.1.0]heptanyl] trifluoromethanesulfonate

[(1R,4S)-4-methyl-2-methylidene-1-bicyclo[4.1.0]heptanyl] trifluoromethanesulfonate (PubChem CID 162597522) has the molecular formula C10H13F3O3S and a molecular weight of 270.27 g/mol. Its IUPAC name is [(1R,4S)-4-methyl-2-methylidene-1-bicyclo[4.1.0]heptanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,4S)-4-methyl-2-methylidene-1-bicyclo[4.1.0]heptanyl] trifluoromethanesulfonate
PubChem CID162597522
Molecular FormulaC10H13F3O3S
Molecular Weight270.27 g/mol
Exact Mass270.05
IUPAC Name[(1R,4S)-4-methyl-2-methylidene-1-bicyclo[4.1.0]heptanyl] trifluoromethanesulfonate
SMILESC=C1C[C@@H](C)CC2C[C@]12OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H13F3O3S/c1-6-3-7(2)9(5-8(9)4-6)16-17(14,15)10(11,12)13/h6,8H,2-5H2,1H3/t6-,8?,9+/m1/s1
InChIKeyKVVDPQFJCLYBSJ-MSSDQNSGSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-methyl-2-methylidene-1-bicyclo[4.1.0]heptanyl] trifluoromethanesulfonate?
The IUPAC name of [(1R,4S)-4-methyl-2-methylidene-1-bicyclo[4.1.0]heptanyl] trifluoromethanesulfonate (CID 162597522) is [(1R,4S)-4-methyl-2-methylidene-1-bicyclo[4.1.0]heptanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R,4S)-4-methyl-2-methylidene-1-bicyclo[4.1.0]heptanyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R,4S)-4-methyl-2-methylidene-1-bicyclo[4.1.0]heptanyl] trifluoromethanesulfonate is C=C1C[C@@H](C)CC2C[C@]12OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(1R,4S)-4-methyl-2-methylidene-1-bicyclo[4.1.0]heptanyl] trifluoromethanesulfonate?
The InChIKey is KVVDPQFJCLYBSJ-MSSDQNSGSA-N. The full InChI is InChI=1S/C10H13F3O3S/c1-6-3-7(2)9(5-8(9)4-6)16-17(14,15)10(11,12)13/h6,8H,2-5H2,1H3/t6-,8?,9+/m1/s1.
What are the key properties of [(1R,4S)-4-methyl-2-methylidene-1-bicyclo[4.1.0]heptanyl] trifluoromethanesulfonate?
[(1R,4S)-4-methyl-2-methylidene-1-bicyclo[4.1.0]heptanyl] trifluoromethanesulfonate has a molecular weight of 270.27 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-methyl-2-methylidene-1-bicyclo[4.1.0]heptanyl] trifluoromethanesulfonate is sourced from PubChem (CID 162597522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).