1H-azonin-4-yl trifluoromethanesulfonate

C9H8F3NO3S — CID 178066971

IUPAC1H-azonin-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc[nH]cc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO3S/c10-9(11,12)17(14,15)16-8-4-2-1-3-6-13-7-5-8/h1-7,13H/b2-1-,6-3-,7-5-,8-4+
InChIKeyMBHDICIXLUZXNK-MUYQKWPLSA-N
MW267.23 g/mol
LogP2.37
Rot. Bonds2

About 1H-azonin-4-yl trifluoromethanesulfonate

1H-azonin-4-yl trifluoromethanesulfonate (PubChem CID 178066971) has the molecular formula C9H8F3NO3S and a molecular weight of 267.23 g/mol. Its IUPAC name is 1H-azonin-4-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1H-azonin-4-yl trifluoromethanesulfonate
PubChem CID178066971
Molecular FormulaC9H8F3NO3S
Molecular Weight267.23 g/mol
Exact Mass267.02
IUPAC Name1H-azonin-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc[nH]cc1)C(F)(F)F
InChIInChI=1S/C9H8F3NO3S/c10-9(11,12)17(14,15)16-8-4-2-1-3-6-13-7-5-8/h1-7,13H/b2-1-,6-3-,7-5-,8-4+
InChIKeyMBHDICIXLUZXNK-MUYQKWPLSA-N
XLogP2.37
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.37
H-Bond Donors ≤ 51
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 1H-azonin-4-yl trifluoromethanesulfonate?
The IUPAC name of 1H-azonin-4-yl trifluoromethanesulfonate (CID 178066971) is 1H-azonin-4-yl trifluoromethanesulfonate.
What is the SMILES notation for 1H-azonin-4-yl trifluoromethanesulfonate?
The canonical SMILES for 1H-azonin-4-yl trifluoromethanesulfonate is O=S(=O)(Oc1ccccc[nH]cc1)C(F)(F)F.
What is the InChIKey of 1H-azonin-4-yl trifluoromethanesulfonate?
The InChIKey is MBHDICIXLUZXNK-MUYQKWPLSA-N. The full InChI is InChI=1S/C9H8F3NO3S/c10-9(11,12)17(14,15)16-8-4-2-1-3-6-13-7-5-8/h1-7,13H/b2-1-,6-3-,7-5-,8-4+.
What are the key properties of 1H-azonin-4-yl trifluoromethanesulfonate?
1H-azonin-4-yl trifluoromethanesulfonate has a molecular weight of 267.23 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azonin-4-yl trifluoromethanesulfonate is sourced from PubChem (CID 178066971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).