(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate

C6H9F3NO3PS — CID 18686324

IUPAC(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCN(P)CC1)C(F)(F)F
InChIInChI=1S/C6H9F3NO3PS/c7-6(8,9)15(11,12)13-5-1-3-10(14)4-2-5/h1H,2-4,14H2
InChIKeyKZIGRCAGKKSGJY-UHFFFAOYSA-N
MW263.18 g/mol
LogP1.23
Rot. Bonds2

About (1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate

(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (PubChem CID 18686324) has the molecular formula C6H9F3NO3PS and a molecular weight of 263.18 g/mol. Its IUPAC name is (1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
PubChem CID18686324
Molecular FormulaC6H9F3NO3PS
Molecular Weight263.18 g/mol
Exact Mass263.00
IUPAC Name(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCN(P)CC1)C(F)(F)F
InChIInChI=1S/C6H9F3NO3PS/c7-6(8,9)15(11,12)13-5-1-3-10(14)4-2-5/h1H,2-4,14H2
InChIKeyKZIGRCAGKKSGJY-UHFFFAOYSA-N
XLogP1.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.18
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'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 (1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (CID 18686324) is (1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is O=S(=O)(OC1=CCN(P)CC1)C(F)(F)F.
What is the InChIKey of (1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is KZIGRCAGKKSGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3NO3PS/c7-6(8,9)15(11,12)13-5-1-3-10(14)4-2-5/h1H,2-4,14H2.
What are the key properties of (1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 263.18 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 18686324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).