[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]propyl] methanesulfonate

C10H13F2NO3S — CID 58188165

IUPAC[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]propyl] methanesulfonate
SMILESCC[C@H](OS(C)(=O)=O)c1ccc(C(F)F)nc1
InChIInChI=1S/C10H13F2NO3S/c1-3-9(16-17(2,14)15)7-4-5-8(10(11)12)13-6-7/h4-6,9-10H,3H2,1-2H3/t9-/m0/s1
InChIKeyNLUXUXVMLXHGFX-VIFPVBQESA-N
MW265.28 g/mol
LogP2.45
Rot. Bonds5

About [(1S)-1-[6-(difluoromethyl)-3-pyridinyl]propyl] methanesulfonate

[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]propyl] methanesulfonate (PubChem CID 58188165) has the molecular formula C10H13F2NO3S and a molecular weight of 265.28 g/mol. Its IUPAC name is [(1S)-1-[6-(difluoromethyl)-3-pyridinyl]propyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]propyl] methanesulfonate
PubChem CID58188165
Molecular FormulaC10H13F2NO3S
Molecular Weight265.28 g/mol
Exact Mass265.06
IUPAC Name[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]propyl] methanesulfonate
SMILESCC[C@H](OS(C)(=O)=O)c1ccc(C(F)F)nc1
InChIInChI=1S/C10H13F2NO3S/c1-3-9(16-17(2,14)15)7-4-5-8(10(11)12)13-6-7/h4-6,9-10H,3H2,1-2H3/t9-/m0/s1
InChIKeyNLUXUXVMLXHGFX-VIFPVBQESA-N
XLogP2.45
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[6-(difluoromethyl)-3-pyridinyl]propyl] methanesulfonate?
The IUPAC name of [(1S)-1-[6-(difluoromethyl)-3-pyridinyl]propyl] methanesulfonate (CID 58188165) is [(1S)-1-[6-(difluoromethyl)-3-pyridinyl]propyl] methanesulfonate.
What is the SMILES notation for [(1S)-1-[6-(difluoromethyl)-3-pyridinyl]propyl] methanesulfonate?
The canonical SMILES for [(1S)-1-[6-(difluoromethyl)-3-pyridinyl]propyl] methanesulfonate is CC[C@H](OS(C)(=O)=O)c1ccc(C(F)F)nc1.
What is the InChIKey of [(1S)-1-[6-(difluoromethyl)-3-pyridinyl]propyl] methanesulfonate?
The InChIKey is NLUXUXVMLXHGFX-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13F2NO3S/c1-3-9(16-17(2,14)15)7-4-5-8(10(11)12)13-6-7/h4-6,9-10H,3H2,1-2H3/t9-/m0/s1.
What are the key properties of [(1S)-1-[6-(difluoromethyl)-3-pyridinyl]propyl] methanesulfonate?
[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]propyl] methanesulfonate has a molecular weight of 265.28 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[6-(difluoromethyl)-3-pyridinyl]propyl] methanesulfonate is sourced from PubChem (CID 58188165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).