[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate

C9H13F3O3S — CID 10912224

IUPAC[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
SMILESC[C@H]1CCC=[13C](OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H13F3O3S/c1-7-3-2-4-8(6-5-7)15-16(13,14)9(10,11)12/h4,7H,2-3,5-6H2,1H3/t7-/m0/s1/i8+1
InChIKeyJIDDXQSVISENNI-BAZIHRRBSA-N
MW259.25 g/mol
LogP2.95
Rot. Bonds2

About [(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate

[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate (PubChem CID 10912224) has the molecular formula C9H13F3O3S and a molecular weight of 259.25 g/mol. Its IUPAC name is [(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
PubChem CID10912224
Molecular FormulaC9H13F3O3S
Molecular Weight259.25 g/mol
Exact Mass259.06
IUPAC Name[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
SMILESC[C@H]1CCC=[13C](OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H13F3O3S/c1-7-3-2-4-8(6-5-7)15-16(13,14)9(10,11)12/h4,7H,2-3,5-6H2,1H3/t7-/m0/s1/i8+1
InChIKeyJIDDXQSVISENNI-BAZIHRRBSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate (CID 10912224) is [(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate is C[C@H]1CCC=[13C](OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of [(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate?
The InChIKey is JIDDXQSVISENNI-BAZIHRRBSA-N. The full InChI is InChI=1S/C9H13F3O3S/c1-7-3-2-4-8(6-5-7)15-16(13,14)9(10,11)12/h4,7H,2-3,5-6H2,1H3/t7-/m0/s1/i8+1.
What are the key properties of [(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate?
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate has a molecular weight of 259.25 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10912224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).