[4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide

C12H17BF3O3S- — CID 65098183

IUPAC[4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide
SMILESCCS(=O)(=O)CCCOc1ccc([B-](F)(F)F)cc1C
InChIInChI=1S/C12H17BF3O3S/c1-3-20(17,18)8-4-7-19-12-6-5-11(9-10(12)2)13(14,15)16/h5-6,9H,3-4,7-8H2,1-2H3/q-1
InChIKeyMLBDMLTTWWSZFG-UHFFFAOYSA-N
MW309.14 g/mol
LogP2.25
Rot. Bonds7

About [4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide

[4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide (PubChem CID 65098183) has the molecular formula C12H17BF3O3S- and a molecular weight of 309.14 g/mol. Its IUPAC name is [4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide
PubChem CID65098183
Molecular FormulaC12H17BF3O3S-
Molecular Weight309.14 g/mol
Exact Mass309.09
IUPAC Name[4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide
SMILESCCS(=O)(=O)CCCOc1ccc([B-](F)(F)F)cc1C
InChIInChI=1S/C12H17BF3O3S/c1-3-20(17,18)8-4-7-19-12-6-5-11(9-10(12)2)13(14,15)16/h5-6,9H,3-4,7-8H2,1-2H3/q-1
InChIKeyMLBDMLTTWWSZFG-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide
CID 63678251
trifluoro-(3-methyl-4-pentoxyphenyl)boranuide
CID 63677890
trifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide
CID 104648209
potassium trifluoro-(4-hexoxy-3-methylphenyl)boranuide
CID 63675475
potassium trifluoro-[4-(methoxymethoxy)-3-methylphenyl]boranuide
CID 65364399
potassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide
CID 106454189
trifluoro-[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]boranuide
CID 63676415
potassium trifluoro-[3-methyl-4-(2-methylpropoxy)phenyl]boranuide
CID 63677895
potassium [5-(3-ethylsulfonylpropoxy)-3-pyridinyl]-trifluoroboranuide
CID 65098285
N-[1-[2-(3-ethylsulfonylpropoxy)-5-methylphenyl]ethylidene]hydroxylamine
CID 77055461
[4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol
CID 107690484
potassium [4-[(4-chlorophenyl)methoxy]-3-methylphenyl]-trifluoroboranuide
CID 63676426

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide?
The IUPAC name of [4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide (CID 65098183) is [4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide.
What is the SMILES notation for [4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide?
The canonical SMILES for [4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide is CCS(=O)(=O)CCCOc1ccc([B-](F)(F)F)cc1C.
What is the InChIKey of [4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide?
The InChIKey is MLBDMLTTWWSZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BF3O3S/c1-3-20(17,18)8-4-7-19-12-6-5-11(9-10(12)2)13(14,15)16/h5-6,9H,3-4,7-8H2,1-2H3/q-1.
What are the key properties of [4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide?
[4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide has a molecular weight of 309.14 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide is sourced from PubChem (CID 65098183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).