4-(2,2,2-trifluoroethyl)piperazine-1-sulfonic acid

C6H11F3N2O3S — CID 68565231

IUPAC4-(2,2,2-trifluoroethyl)piperazine-1-sulfonic acid
SMILESO=S(=O)(O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C6H11F3N2O3S/c7-6(8,9)5-10-1-3-11(4-2-10)15(12,13)14/h1-5H2,(H,12,13,14)
InChIKeyUPBXZOSJMSMKSM-UHFFFAOYSA-N
MW248.23 g/mol
LogP-0.03
Rot. Bonds2

About 4-(2,2,2-trifluoroethyl)piperazine-1-sulfonic acid

4-(2,2,2-trifluoroethyl)piperazine-1-sulfonic acid (PubChem CID 68565231) has the molecular formula C6H11F3N2O3S and a molecular weight of 248.23 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)piperazine-1-sulfonic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)piperazine-1-sulfonic acid
PubChem CID68565231
Molecular FormulaC6H11F3N2O3S
Molecular Weight248.23 g/mol
Exact Mass248.04
IUPAC Name4-(2,2,2-trifluoroethyl)piperazine-1-sulfonic acid
SMILESO=S(=O)(O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C6H11F3N2O3S/c7-6(8,9)5-10-1-3-11(4-2-10)15(12,13)14/h1-5H2,(H,12,13,14)
InChIKeyUPBXZOSJMSMKSM-UHFFFAOYSA-N
XLogP-0.03
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2,2-Trifluoroethyl)piperazine-1-sulfonylchloride
CID 121600089
4-(2,2-Difluoroethyl)piperazine-1-sulfonyl chloride
CID 138040366
4-(2,2,2-Trifluoroethyl)piperazine-1-sulfinate
CID 89881760
Difluoro-(4-methylpiperazin-1-yl)sulfonylmethanesulfonic acid
CID 118134726
4-(3,3,3-Trifluoropropyl)piperazine-1-sulfonamide
CID 168812873
4-(2,2-difluoroethyl)-N,N-diethylpiperazine-1-sulfonamide
CID 53563285
1-Methanidyl-4-(trifluoromethylsulfonyl)piperazine
CID 57868222
4-(2,2,2-Trifluoroethyl)piperazine-1-sulfinic acid
CID 89881761
4-(2,2,2-Trifluoroethyl)piperazine-1-sulfonamide
CID 121599711
4-(2-Fluoroethyl)piperazine-1-sulfonamide
CID 131036048
4-(2-Fluoroethyl)piperazine-1-sulfonyl chloride
CID 165553788
4-Methylpiperazine-1-sulfonic acid
CID 14799127

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)piperazine-1-sulfonic acid?
The IUPAC name of 4-(2,2,2-trifluoroethyl)piperazine-1-sulfonic acid (CID 68565231) is 4-(2,2,2-trifluoroethyl)piperazine-1-sulfonic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)piperazine-1-sulfonic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)piperazine-1-sulfonic acid is O=S(=O)(O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)piperazine-1-sulfonic acid?
The InChIKey is UPBXZOSJMSMKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N2O3S/c7-6(8,9)5-10-1-3-11(4-2-10)15(12,13)14/h1-5H2,(H,12,13,14).
What are the key properties of 4-(2,2,2-trifluoroethyl)piperazine-1-sulfonic acid?
4-(2,2,2-trifluoroethyl)piperazine-1-sulfonic acid has a molecular weight of 248.23 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)piperazine-1-sulfonic acid is sourced from PubChem (CID 68565231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).