(5-propan-2-ylazulen-1-yl) trifluoromethanesulfonate

C14H13F3O3S — CID 11404351

IUPAC(5-propan-2-ylazulen-1-yl) trifluoromethanesulfonate
SMILESCC(C)c1cccc2c(OS(=O)(=O)C(F)(F)F)ccc-2c1
InChIInChI=1S/C14H13F3O3S/c1-9(2)10-4-3-5-12-11(8-10)6-7-13(12)20-21(18,19)14(15,16)17/h3-9H,1-2H3
InChIKeyNDNUIKREWMXCCS-UHFFFAOYSA-N
MW318.32 g/mol
LogP4.14
Rot. Bonds3

About (5-propan-2-ylazulen-1-yl) trifluoromethanesulfonate

(5-propan-2-ylazulen-1-yl) trifluoromethanesulfonate (PubChem CID 11404351) has the molecular formula C14H13F3O3S and a molecular weight of 318.32 g/mol. Its IUPAC name is (5-propan-2-ylazulen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-propan-2-ylazulen-1-yl) trifluoromethanesulfonate
PubChem CID11404351
Molecular FormulaC14H13F3O3S
Molecular Weight318.32 g/mol
Exact Mass318.05
IUPAC Name(5-propan-2-ylazulen-1-yl) trifluoromethanesulfonate
SMILESCC(C)c1cccc2c(OS(=O)(=O)C(F)(F)F)ccc-2c1
InChIInChI=1S/C14H13F3O3S/c1-9(2)10-4-3-5-12-11(8-10)6-7-13(12)20-21(18,19)14(15,16)17/h3-9H,1-2H3
InChIKeyNDNUIKREWMXCCS-UHFFFAOYSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 54.14
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-propan-2-ylazulen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (5-propan-2-ylazulen-1-yl) trifluoromethanesulfonate (CID 11404351) is (5-propan-2-ylazulen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-propan-2-ylazulen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-propan-2-ylazulen-1-yl) trifluoromethanesulfonate is CC(C)c1cccc2c(OS(=O)(=O)C(F)(F)F)ccc-2c1.
What is the InChIKey of (5-propan-2-ylazulen-1-yl) trifluoromethanesulfonate?
The InChIKey is NDNUIKREWMXCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O3S/c1-9(2)10-4-3-5-12-11(8-10)6-7-13(12)20-21(18,19)14(15,16)17/h3-9H,1-2H3.
What are the key properties of (5-propan-2-ylazulen-1-yl) trifluoromethanesulfonate?
(5-propan-2-ylazulen-1-yl) trifluoromethanesulfonate has a molecular weight of 318.32 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propan-2-ylazulen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11404351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).