difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid

C6H12F2N2O5S2 — CID 118134726

IUPACdifluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid
SMILESCN1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C6H12F2N2O5S2/c1-9-2-4-10(5-3-9)16(11,12)6(7,8)17(13,14)15/h2-5H2,1H3,(H,13,14,15)
InChIKeyBQMUTWGXLMJSGH-UHFFFAOYSA-N
MW294.30 g/mol
LogP-1.00
Rot. Bonds3

About difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid

difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid (PubChem CID 118134726) has the molecular formula C6H12F2N2O5S2 and a molecular weight of 294.30 g/mol. Its IUPAC name is difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid.

Molecular Properties

Compound Namedifluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid
PubChem CID118134726
Molecular FormulaC6H12F2N2O5S2
Molecular Weight294.30 g/mol
Exact Mass294.02
IUPAC Namedifluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid
SMILESCN1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C6H12F2N2O5S2/c1-9-2-4-10(5-3-9)16(11,12)6(7,8)17(13,14)15/h2-5H2,1H3,(H,13,14,15)
InChIKeyBQMUTWGXLMJSGH-UHFFFAOYSA-N
XLogP-1.00
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid?
The IUPAC name of difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid (CID 118134726) is difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid.
What is the SMILES notation for difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid?
The canonical SMILES for difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid is CN1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid?
The InChIKey is BQMUTWGXLMJSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2N2O5S2/c1-9-2-4-10(5-3-9)16(11,12)6(7,8)17(13,14)15/h2-5H2,1H3,(H,13,14,15).
What are the key properties of difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid?
difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid has a molecular weight of 294.30 g/mol, XLogP of -1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid is sourced from PubChem (CID 118134726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).