2,2,3,3-tetrafluoropropyl 2-(4-methylpiperazine-1,4-diium-1-yl)ethanesulfonate

C10H20F4N2O3S+2 — CID 2324161

IUPAC2,2,3,3-tetrafluoropropyl 2-(4-methylpiperazine-1,4-diium-1-yl)ethanesulfonate
SMILESC[NH+]1CC[NH+](CCS(=O)(=O)OCC(F)(F)C(F)F)CC1
InChIInChI=1S/C10H18F4N2O3S/c1-15-2-4-16(5-3-15)6-7-20(17,18)19-8-10(13,14)9(11)12/h9H,2-8H2,1H3/p+2
InChIKeyBXAMPCIGPVWNQT-UHFFFAOYSA-P
MW324.34 g/mol
LogP-2.35
Rot. Bonds7

About 2,2,3,3-tetrafluoropropyl 2-(4-methylpiperazine-1,4-diium-1-yl)ethanesulfonate

2,2,3,3-tetrafluoropropyl 2-(4-methylpiperazine-1,4-diium-1-yl)ethanesulfonate (PubChem CID 2324161) has the molecular formula C10H20F4N2O3S+2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 2-(4-methylpiperazine-1,4-diium-1-yl)ethanesulfonate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 2-(4-methylpiperazine-1,4-diium-1-yl)ethanesulfonate
PubChem CID2324161
Molecular FormulaC10H20F4N2O3S+2
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name2,2,3,3-tetrafluoropropyl 2-(4-methylpiperazine-1,4-diium-1-yl)ethanesulfonate
SMILESC[NH+]1CC[NH+](CCS(=O)(=O)OCC(F)(F)C(F)F)CC1
InChIInChI=1S/C10H18F4N2O3S/c1-15-2-4-16(5-3-15)6-7-20(17,18)19-8-10(13,14)9(11)12/h9H,2-8H2,1H3/p+2
InChIKeyBXAMPCIGPVWNQT-UHFFFAOYSA-P
XLogP-2.35
TPSA52.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 5-2.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 2-(4-methylpiperazine-1,4-diium-1-yl)ethanesulfonate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 2-(4-methylpiperazine-1,4-diium-1-yl)ethanesulfonate (CID 2324161) is 2,2,3,3-tetrafluoropropyl 2-(4-methylpiperazine-1,4-diium-1-yl)ethanesulfonate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 2-(4-methylpiperazine-1,4-diium-1-yl)ethanesulfonate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 2-(4-methylpiperazine-1,4-diium-1-yl)ethanesulfonate is C[NH+]1CC[NH+](CCS(=O)(=O)OCC(F)(F)C(F)F)CC1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 2-(4-methylpiperazine-1,4-diium-1-yl)ethanesulfonate?
The InChIKey is BXAMPCIGPVWNQT-UHFFFAOYSA-P. The full InChI is InChI=1S/C10H18F4N2O3S/c1-15-2-4-16(5-3-15)6-7-20(17,18)19-8-10(13,14)9(11)12/h9H,2-8H2,1H3/p+2.
What are the key properties of 2,2,3,3-tetrafluoropropyl 2-(4-methylpiperazine-1,4-diium-1-yl)ethanesulfonate?
2,2,3,3-tetrafluoropropyl 2-(4-methylpiperazine-1,4-diium-1-yl)ethanesulfonate has a molecular weight of 324.34 g/mol, XLogP of -2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 2-(4-methylpiperazine-1,4-diium-1-yl)ethanesulfonate is sourced from PubChem (CID 2324161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).