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

Name: Difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₆H₁₂F₂N₂O₅S₂ — CID 118134726

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid
PubChem CID	118134726
Molecular Formula	C₆H₁₂F₂N₂O₅S₂
Molecular Weight	294.30 g/mol
Exact Mass	294.02
IUPAC Name	difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid
SMILES	CN1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)O)CC1
InChI	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)
InChIKey	BQMUTWGXLMJSGH-UHFFFAOYSA-N
XLogP	-1.00
TPSA	94.99 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	17
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.30
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 118134726 — identifiers, structure, computed properties (public domain)

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