[5-(2-tert-butylsulfonylethoxy)-3-pyridinyl]-trifluoroboranuide

C11H16BF3NO3S- — CID 106726781

IUPAC[5-(2-tert-butylsulfonylethoxy)-3-pyridinyl]-trifluoroboranuide
SMILESCC(C)(C)S(=O)(=O)CCOc1cncc([B-](F)(F)F)c1
InChIInChI=1S/C11H16BF3NO3S/c1-11(2,3)20(17,18)5-4-19-10-6-9(7-16-8-10)12(13,14)15/h6-8H,4-5H2,1-3H3/q-1
InChIKeyRSJMTRWDYSSJNA-UHFFFAOYSA-N
MW310.13 g/mol
LogP1.73
Rot. Bonds5

About [5-(2-tert-butylsulfonylethoxy)-3-pyridinyl]-trifluoroboranuide

[5-(2-tert-butylsulfonylethoxy)-3-pyridinyl]-trifluoroboranuide (PubChem CID 106726781) has the molecular formula C11H16BF3NO3S- and a molecular weight of 310.13 g/mol. Its IUPAC name is [5-(2-tert-butylsulfonylethoxy)-3-pyridinyl]-trifluoroboranuide.

Molecular Properties

Compound Name[5-(2-tert-butylsulfonylethoxy)-3-pyridinyl]-trifluoroboranuide
PubChem CID106726781
Molecular FormulaC11H16BF3NO3S-
Molecular Weight310.13 g/mol
Exact Mass310.09
IUPAC Name[5-(2-tert-butylsulfonylethoxy)-3-pyridinyl]-trifluoroboranuide
SMILESCC(C)(C)S(=O)(=O)CCOc1cncc([B-](F)(F)F)c1
InChIInChI=1S/C11H16BF3NO3S/c1-11(2,3)20(17,18)5-4-19-10-6-9(7-16-8-10)12(13,14)15/h6-8H,4-5H2,1-3H3/q-1
InChIKeyRSJMTRWDYSSJNA-UHFFFAOYSA-N
XLogP1.73
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.13
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2-tert-butylsulfonylethoxy)-3-pyridinyl]-trifluoroboranuide?
The IUPAC name of [5-(2-tert-butylsulfonylethoxy)-3-pyridinyl]-trifluoroboranuide (CID 106726781) is [5-(2-tert-butylsulfonylethoxy)-3-pyridinyl]-trifluoroboranuide.
What is the SMILES notation for [5-(2-tert-butylsulfonylethoxy)-3-pyridinyl]-trifluoroboranuide?
The canonical SMILES for [5-(2-tert-butylsulfonylethoxy)-3-pyridinyl]-trifluoroboranuide is CC(C)(C)S(=O)(=O)CCOc1cncc([B-](F)(F)F)c1.
What is the InChIKey of [5-(2-tert-butylsulfonylethoxy)-3-pyridinyl]-trifluoroboranuide?
The InChIKey is RSJMTRWDYSSJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BF3NO3S/c1-11(2,3)20(17,18)5-4-19-10-6-9(7-16-8-10)12(13,14)15/h6-8H,4-5H2,1-3H3/q-1.
What are the key properties of [5-(2-tert-butylsulfonylethoxy)-3-pyridinyl]-trifluoroboranuide?
[5-(2-tert-butylsulfonylethoxy)-3-pyridinyl]-trifluoroboranuide has a molecular weight of 310.13 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-tert-butylsulfonylethoxy)-3-pyridinyl]-trifluoroboranuide is sourced from PubChem (CID 106726781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).