(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate

C9H13F3O3S — CID 11807395

IUPAC(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
SMILESCC1CC[13CH]=C(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/i4+1
InChIKeyJIDDXQSVISENNI-AZXPZELESA-N
MW259.25 g/mol
LogP2.95
Rot. Bonds2

About (5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate

(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate (PubChem CID 11807395) has the molecular formula C9H13F3O3S and a molecular weight of 259.25 g/mol. Its IUPAC name is (5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
PubChem CID11807395
Molecular FormulaC9H13F3O3S
Molecular Weight259.25 g/mol
Exact Mass259.06
IUPAC Name(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
SMILESCC1CC[13CH]=C(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/i4+1
InChIKeyJIDDXQSVISENNI-AZXPZELESA-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 (5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate?
The IUPAC name of (5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate (CID 11807395) is (5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate is CC1CC[13CH]=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of (5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate?
The InChIKey is JIDDXQSVISENNI-AZXPZELESA-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/i4+1.
What are the key properties of (5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate?
(5-methyl(213C)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 (5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11807395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).