potassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide

C11H15BF3KO3S — CID 63678251

IUPACpotassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide
SMILESCc1cc([B-](F)(F)F)ccc1OCCCS(C)(=O)=O.[K+]
InChIInChI=1S/C11H15BF3O3S.K/c1-9-8-10(12(13,14)15)4-5-11(9)18-6-3-7-19(2,16)17;/h4-5,8H,3,6-7H2,1-2H3;/q-1;+1
InChIKeyWVVXNMGJUAGVFO-UHFFFAOYSA-N
MW334.21 g/mol
LogP-1.13
Rot. Bonds6

About potassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide

potassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide (PubChem CID 63678251) has the molecular formula C11H15BF3KO3S and a molecular weight of 334.21 g/mol. Its IUPAC name is potassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide
PubChem CID63678251
Molecular FormulaC11H15BF3KO3S
Molecular Weight334.21 g/mol
Exact Mass334.04
IUPAC Namepotassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide
SMILESCc1cc([B-](F)(F)F)ccc1OCCCS(C)(=O)=O.[K+]
InChIInChI=1S/C11H15BF3O3S.K/c1-9-8-10(12(13,14)15)4-5-11(9)18-6-3-7-19(2,16)17;/h4-5,8H,3,6-7H2,1-2H3;/q-1;+1
InChIKeyWVVXNMGJUAGVFO-UHFFFAOYSA-N
XLogP-1.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 5-1.13
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

[4-(3-ethylsulfonylpropoxy)-3-methylphenyl]-trifluoroboranuide
CID 65098183
trifluoro-[4-(4-methoxybutoxy)-3-methylphenyl]boranuide
CID 104648209
potassium trifluoro-(4-hexoxy-3-methylphenyl)boranuide
CID 63675475
trifluoro-(3-methyl-4-pentoxyphenyl)boranuide
CID 63677890
potassium trifluoro-[4-(methoxymethoxy)-3-methylphenyl]boranuide
CID 65364399
[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid
CID 63216685
potassium trifluoro-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide
CID 106454189
potassium trifluoro-[3-methyl-4-(2-methylpropoxy)phenyl]boranuide
CID 63677895
trifluoro-[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]boranuide
CID 63676415
4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol
CID 63214758
potassium [4-[(4-chlorophenyl)methoxy]-3-methylphenyl]-trifluoroboranuide
CID 63676426
1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 78925927

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide?
The IUPAC name of potassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide (CID 63678251) is potassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide.
What is the SMILES notation for potassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide?
The canonical SMILES for potassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide is Cc1cc([B-](F)(F)F)ccc1OCCCS(C)(=O)=O.[K+].
What is the InChIKey of potassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide?
The InChIKey is WVVXNMGJUAGVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BF3O3S.K/c1-9-8-10(12(13,14)15)4-5-11(9)18-6-3-7-19(2,16)17;/h4-5,8H,3,6-7H2,1-2H3;/q-1;+1.
What are the key properties of potassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide?
potassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide has a molecular weight of 334.21 g/mol, XLogP of -1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boranuide is sourced from PubChem (CID 63678251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).