3-[1-[3-(2,2,2-trifluoroacetyl)oxypropyl]piperazin-1-ium-1-yl]propane-1-sulfonate

C12H21F3N2O5S — CID 175231478

IUPAC3-[1-[3-(2,2,2-trifluoroacetyl)oxypropyl]piperazin-1-ium-1-yl]propane-1-sulfonate
SMILESO=C(OCCC[N+]1(CCCS(=O)(=O)[O-])CCNCC1)C(F)(F)F
InChIInChI=1S/C12H21F3N2O5S/c13-12(14,15)11(18)22-9-1-5-17(7-3-16-4-8-17)6-2-10-23(19,20)21/h16H,1-10H2
InChIKeyRQOJVRFWYNLKEC-UHFFFAOYSA-N
MW362.37 g/mol
LogP-0.16
Rot. Bonds8

About 3-[1-[3-(2,2,2-trifluoroacetyl)oxypropyl]piperazin-1-ium-1-yl]propane-1-sulfonate

3-[1-[3-(2,2,2-trifluoroacetyl)oxypropyl]piperazin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 175231478) has the molecular formula C12H21F3N2O5S and a molecular weight of 362.37 g/mol. Its IUPAC name is 3-[1-[3-(2,2,2-trifluoroacetyl)oxypropyl]piperazin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[1-[3-(2,2,2-trifluoroacetyl)oxypropyl]piperazin-1-ium-1-yl]propane-1-sulfonate
PubChem CID175231478
Molecular FormulaC12H21F3N2O5S
Molecular Weight362.37 g/mol
Exact Mass362.11
IUPAC Name3-[1-[3-(2,2,2-trifluoroacetyl)oxypropyl]piperazin-1-ium-1-yl]propane-1-sulfonate
SMILESO=C(OCCC[N+]1(CCCS(=O)(=O)[O-])CCNCC1)C(F)(F)F
InChIInChI=1S/C12H21F3N2O5S/c13-12(14,15)11(18)22-9-1-5-17(7-3-16-4-8-17)6-2-10-23(19,20)21/h16H,1-10H2
InChIKeyRQOJVRFWYNLKEC-UHFFFAOYSA-N
XLogP-0.16
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2,2,2-trifluoroacetyl)oxypropyl]piperazin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[1-[3-(2,2,2-trifluoroacetyl)oxypropyl]piperazin-1-ium-1-yl]propane-1-sulfonate (CID 175231478) is 3-[1-[3-(2,2,2-trifluoroacetyl)oxypropyl]piperazin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[1-[3-(2,2,2-trifluoroacetyl)oxypropyl]piperazin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[1-[3-(2,2,2-trifluoroacetyl)oxypropyl]piperazin-1-ium-1-yl]propane-1-sulfonate is O=C(OCCC[N+]1(CCCS(=O)(=O)[O-])CCNCC1)C(F)(F)F.
What is the InChIKey of 3-[1-[3-(2,2,2-trifluoroacetyl)oxypropyl]piperazin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is RQOJVRFWYNLKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O5S/c13-12(14,15)11(18)22-9-1-5-17(7-3-16-4-8-17)6-2-10-23(19,20)21/h16H,1-10H2.
What are the key properties of 3-[1-[3-(2,2,2-trifluoroacetyl)oxypropyl]piperazin-1-ium-1-yl]propane-1-sulfonate?
3-[1-[3-(2,2,2-trifluoroacetyl)oxypropyl]piperazin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 362.37 g/mol, XLogP of -0.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2,2,2-trifluoroacetyl)oxypropyl]piperazin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 175231478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).