3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid

C11H15F6NO6S — CID 129040838

IUPAC3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid
SMILESO=C(OC(CN1CCOCC1)CS(=O)(=O)O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H15F6NO6S/c12-10(13,14)8(11(15,16)17)9(19)24-7(6-25(20,21)22)5-18-1-3-23-4-2-18/h7-8H,1-6H2,(H,20,21,22)
InChIKeyAADHRHOAOJBDTM-UHFFFAOYSA-N
MW403.30 g/mol
LogP0.86
Rot. Bonds6

About 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid

3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid (PubChem CID 129040838) has the molecular formula C11H15F6NO6S and a molecular weight of 403.30 g/mol. Its IUPAC name is 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid
PubChem CID129040838
Molecular FormulaC11H15F6NO6S
Molecular Weight403.30 g/mol
Exact Mass403.05
IUPAC Name3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid
SMILESO=C(OC(CN1CCOCC1)CS(=O)(=O)O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H15F6NO6S/c12-10(13,14)8(11(15,16)17)9(19)24-7(6-25(20,21)22)5-18-1-3-23-4-2-18/h7-8H,1-6H2,(H,20,21,22)
InChIKeyAADHRHOAOJBDTM-UHFFFAOYSA-N
XLogP0.86
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 50.86
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-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid (CID 129040838) is 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid is O=C(OC(CN1CCOCC1)CS(=O)(=O)O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid?
The InChIKey is AADHRHOAOJBDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F6NO6S/c12-10(13,14)8(11(15,16)17)9(19)24-7(6-25(20,21)22)5-18-1-3-23-4-2-18/h7-8H,1-6H2,(H,20,21,22).
What are the key properties of 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid?
3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid has a molecular weight of 403.30 g/mol, XLogP of 0.86, 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-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 129040838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).