5-(trifluoromethylsulfonyloxy)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid

C13H11F3O5S — CID 91263143

IUPAC5-(trifluoromethylsulfonyloxy)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
SMILESO=C(O)C1C2CCc3cc(OS(=O)(=O)C(F)(F)F)ccc3C21
InChIInChI=1S/C13H11F3O5S/c14-13(15,16)22(19,20)21-7-2-4-8-6(5-7)1-3-9-10(8)11(9)12(17)18/h2,4-5,9-11H,1,3H2,(H,17,18)
InChIKeySYBGMUCDDVDPDA-UHFFFAOYSA-N
MW336.29 g/mol
LogP2.28
Rot. Bonds3

About 5-(trifluoromethylsulfonyloxy)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid

5-(trifluoromethylsulfonyloxy)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid (PubChem CID 91263143) has the molecular formula C13H11F3O5S and a molecular weight of 336.29 g/mol. Its IUPAC name is 5-(trifluoromethylsulfonyloxy)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethylsulfonyloxy)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
PubChem CID91263143
Molecular FormulaC13H11F3O5S
Molecular Weight336.29 g/mol
Exact Mass336.03
IUPAC Name5-(trifluoromethylsulfonyloxy)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
SMILESO=C(O)C1C2CCc3cc(OS(=O)(=O)C(F)(F)F)ccc3C21
InChIInChI=1S/C13H11F3O5S/c14-13(15,16)22(19,20)21-7-2-4-8-6(5-7)1-3-9-10(8)11(9)12(17)18/h2,4-5,9-11H,1,3H2,(H,17,18)
InChIKeySYBGMUCDDVDPDA-UHFFFAOYSA-N
XLogP2.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(trifluoromethylsulfonyloxy)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid?
The IUPAC name of 5-(trifluoromethylsulfonyloxy)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid (CID 91263143) is 5-(trifluoromethylsulfonyloxy)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethylsulfonyloxy)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid?
The canonical SMILES for 5-(trifluoromethylsulfonyloxy)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid is O=C(O)C1C2CCc3cc(OS(=O)(=O)C(F)(F)F)ccc3C21.
What is the InChIKey of 5-(trifluoromethylsulfonyloxy)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid?
The InChIKey is SYBGMUCDDVDPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O5S/c14-13(15,16)22(19,20)21-7-2-4-8-6(5-7)1-3-9-10(8)11(9)12(17)18/h2,4-5,9-11H,1,3H2,(H,17,18).
What are the key properties of 5-(trifluoromethylsulfonyloxy)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid?
5-(trifluoromethylsulfonyloxy)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid has a molecular weight of 336.29 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethylsulfonyloxy)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid is sourced from PubChem (CID 91263143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).