[5-chloro-6-(3-phenylmethoxypropoxy)-2-pyridinyl] trifluoromethanesulfonate

C16H15ClF3NO5S — CID 151419438

IUPAC[5-chloro-6-(3-phenylmethoxypropoxy)-2-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Cl)c(OCCCOCc2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C16H15ClF3NO5S/c17-13-7-8-14(26-27(22,23)16(18,19)20)21-15(13)25-10-4-9-24-11-12-5-2-1-3-6-12/h1-3,5-8H,4,9-11H2
InChIKeyPAFRXMHEWGFVNI-UHFFFAOYSA-N
MW425.81 g/mol
LogP3.95
Rot. Bonds9

About [5-chloro-6-(3-phenylmethoxypropoxy)-2-pyridinyl] trifluoromethanesulfonate

[5-chloro-6-(3-phenylmethoxypropoxy)-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 151419438) has the molecular formula C16H15ClF3NO5S and a molecular weight of 425.81 g/mol. Its IUPAC name is [5-chloro-6-(3-phenylmethoxypropoxy)-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-chloro-6-(3-phenylmethoxypropoxy)-2-pyridinyl] trifluoromethanesulfonate
PubChem CID151419438
Molecular FormulaC16H15ClF3NO5S
Molecular Weight425.81 g/mol
Exact Mass425.03
IUPAC Name[5-chloro-6-(3-phenylmethoxypropoxy)-2-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Cl)c(OCCCOCc2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C16H15ClF3NO5S/c17-13-7-8-14(26-27(22,23)16(18,19)20)21-15(13)25-10-4-9-24-11-12-5-2-1-3-6-12/h1-3,5-8H,4,9-11H2
InChIKeyPAFRXMHEWGFVNI-UHFFFAOYSA-N
XLogP3.95
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.81
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-phenylmethoxypropyl trifluoromethanesulfonate
CID 56850444
(6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate
CID 87696274
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
2,4,6-tris(4-phenylmethoxybutoxy)-1,3,5-triazine
CID 139880669
6-(4-chloro-3-phenylmethoxyphenyl)-5-(trifluoromethylsulfonyloxy)pyridine-2-carboxylic acid
CID 87613481
[4-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate
CID 140621926
6-fluoro-2-hydroxy-3-(3-phenylmethoxypropoxy)benzaldehyde
CID 86664733
2-bromo-2-chloro-5-phenylmethoxypentanoic acid
CID 70458107
2-oxo-2-(3-phenylmethoxypropoxy)acetic acid
CID 90995825
2-(4-phenylmethoxybutoxy)pyridine
CID 23045271
4-phenylmethoxybutane-1-sulfonate
CID 59763065
3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate
CID 91314753

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-(3-phenylmethoxypropoxy)-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [5-chloro-6-(3-phenylmethoxypropoxy)-2-pyridinyl] trifluoromethanesulfonate (CID 151419438) is [5-chloro-6-(3-phenylmethoxypropoxy)-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-chloro-6-(3-phenylmethoxypropoxy)-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [5-chloro-6-(3-phenylmethoxypropoxy)-2-pyridinyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(Cl)c(OCCCOCc2ccccc2)n1)C(F)(F)F.
What is the InChIKey of [5-chloro-6-(3-phenylmethoxypropoxy)-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is PAFRXMHEWGFVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NO5S/c17-13-7-8-14(26-27(22,23)16(18,19)20)21-15(13)25-10-4-9-24-11-12-5-2-1-3-6-12/h1-3,5-8H,4,9-11H2.
What are the key properties of [5-chloro-6-(3-phenylmethoxypropoxy)-2-pyridinyl] trifluoromethanesulfonate?
[5-chloro-6-(3-phenylmethoxypropoxy)-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 425.81 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-(3-phenylmethoxypropoxy)-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 151419438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).