3-morpholin-4-yl-2-(3,3,3-trifluoropropanoyloxy)propane-1-sulfonic acid

C10H16F3NO6S — CID 129055388

IUPAC3-morpholin-4-yl-2-(3,3,3-trifluoropropanoyloxy)propane-1-sulfonic acid
SMILESO=C(CC(F)(F)F)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C10H16F3NO6S/c11-10(12,13)5-9(15)20-8(7-21(16,17)18)6-14-1-3-19-4-2-14/h8H,1-7H2,(H,16,17,18)
InChIKeyZAKILQASEVCVSX-UHFFFAOYSA-N
MW335.30 g/mol
LogP0.07
Rot. Bonds6

About 3-morpholin-4-yl-2-(3,3,3-trifluoropropanoyloxy)propane-1-sulfonic acid

3-morpholin-4-yl-2-(3,3,3-trifluoropropanoyloxy)propane-1-sulfonic acid (PubChem CID 129055388) has the molecular formula C10H16F3NO6S and a molecular weight of 335.30 g/mol. Its IUPAC name is 3-morpholin-4-yl-2-(3,3,3-trifluoropropanoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-morpholin-4-yl-2-(3,3,3-trifluoropropanoyloxy)propane-1-sulfonic acid
PubChem CID129055388
Molecular FormulaC10H16F3NO6S
Molecular Weight335.30 g/mol
Exact Mass335.07
IUPAC Name3-morpholin-4-yl-2-(3,3,3-trifluoropropanoyloxy)propane-1-sulfonic acid
SMILESO=C(CC(F)(F)F)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C10H16F3NO6S/c11-10(12,13)5-9(15)20-8(7-21(16,17)18)6-14-1-3-19-4-2-14/h8H,1-7H2,(H,16,17,18)
InChIKeyZAKILQASEVCVSX-UHFFFAOYSA-N
XLogP0.07
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-morpholin-4-yl-2-(3,3,3-trifluoropropanoyloxy)propane-1-sulfonic acid?
The IUPAC name of 3-morpholin-4-yl-2-(3,3,3-trifluoropropanoyloxy)propane-1-sulfonic acid (CID 129055388) is 3-morpholin-4-yl-2-(3,3,3-trifluoropropanoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-morpholin-4-yl-2-(3,3,3-trifluoropropanoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 3-morpholin-4-yl-2-(3,3,3-trifluoropropanoyloxy)propane-1-sulfonic acid is O=C(CC(F)(F)F)OC(CN1CCOCC1)CS(=O)(=O)O.
What is the InChIKey of 3-morpholin-4-yl-2-(3,3,3-trifluoropropanoyloxy)propane-1-sulfonic acid?
The InChIKey is ZAKILQASEVCVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO6S/c11-10(12,13)5-9(15)20-8(7-21(16,17)18)6-14-1-3-19-4-2-14/h8H,1-7H2,(H,16,17,18).
What are the key properties of 3-morpholin-4-yl-2-(3,3,3-trifluoropropanoyloxy)propane-1-sulfonic acid?
3-morpholin-4-yl-2-(3,3,3-trifluoropropanoyloxy)propane-1-sulfonic acid has a molecular weight of 335.30 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-2-(3,3,3-trifluoropropanoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 129055388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).