difluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]borane

C6H14BF2N2O2S+ — CID 140808056

IUPACdifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]borane
SMILESCS(=O)(=O)N1CC[NH+](CB(F)F)CC1
InChIInChI=1S/C6H13BF2N2O2S/c1-14(12,13)11-4-2-10(3-5-11)6-7(8)9/h2-6H2,1H3/p+1
InChIKeyQSQIGJXOQIMKAE-UHFFFAOYSA-O
MW227.06 g/mol
LogP-1.89
Rot. Bonds3

About difluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]borane

difluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]borane (PubChem CID 140808056) has the molecular formula C6H14BF2N2O2S+ and a molecular weight of 227.06 g/mol. Its IUPAC name is difluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]borane.

Molecular Properties

Compound Namedifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]borane
PubChem CID140808056
Molecular FormulaC6H14BF2N2O2S+
Molecular Weight227.06 g/mol
Exact Mass227.08
IUPAC Namedifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]borane
SMILESCS(=O)(=O)N1CC[NH+](CB(F)F)CC1
InChIInChI=1S/C6H13BF2N2O2S/c1-14(12,13)11-4-2-10(3-5-11)6-7(8)9/h2-6H2,1H3/p+1
InChIKeyQSQIGJXOQIMKAE-UHFFFAOYSA-O
XLogP-1.89
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 5-1.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Methylsulfonyl)piperazine
CID 709161
2,3,5-Trifluoro-1-methylsulfonylpiperazine
CID 132132754
Trifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]boranuide
CID 140686854
Difluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]borane
CID 140808057
1,1-difluoro-N-(2-piperazin-1-ylethyl)methanesulfonamide
CID 43599765
2,2,2-trifluoro-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]ethanamine
CID 63004732
1,1-difluoro-N-methyl-N-(2-piperazin-1-ylethyl)methanesulfonamide
CID 63265343
Trifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]boranuide
CID 63702800
Methanesulfonamide;piperazine
CID 22498344
N-[2-(1-Piperazinyl)ethyl]methanesulfonamide
CID 23573807
1-Methanidyl-4-methylsulfonylpiperazin-1-ium
CID 57868016
Argon;1-methylsulfonylpiperazine
CID 140124535

Frequently Asked Questions

What is the IUPAC name of difluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]borane?
The IUPAC name of difluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]borane (CID 140808056) is difluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]borane.
What is the SMILES notation for difluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]borane?
The canonical SMILES for difluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]borane is CS(=O)(=O)N1CC[NH+](CB(F)F)CC1.
What is the InChIKey of difluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]borane?
The InChIKey is QSQIGJXOQIMKAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H13BF2N2O2S/c1-14(12,13)11-4-2-10(3-5-11)6-7(8)9/h2-6H2,1H3/p+1.
What are the key properties of difluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]borane?
difluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]borane has a molecular weight of 227.06 g/mol, XLogP of -1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]borane is sourced from PubChem (CID 140808056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).