3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate

C12H16F6NO6S- — CID 140854907

IUPAC3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=C(CCCN1CCOCC1)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6NO6S/c13-11(14,15)10(12(16,17)18,8-26(21,22)23)25-9(20)2-1-3-19-4-6-24-7-5-19/h1-8H2,(H,21,22,23)/p-1
InChIKeyOWOCDXJBVYBZGX-UHFFFAOYSA-M
MW416.32 g/mol
LogP1.05
Rot. Bonds7

About 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate

3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 140854907) has the molecular formula C12H16F6NO6S- and a molecular weight of 416.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID140854907
Molecular FormulaC12H16F6NO6S-
Molecular Weight416.32 g/mol
Exact Mass416.06
IUPAC Name3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=C(CCCN1CCOCC1)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6NO6S/c13-11(14,15)10(12(16,17)18,8-26(21,22)23)25-9(20)2-1-3-19-4-6-24-7-5-19/h1-8H2,(H,21,22,23)/p-1
InChIKeyOWOCDXJBVYBZGX-UHFFFAOYSA-M
XLogP1.05
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,1,3,3,3-Pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid
CID 89771824
1,1-Difluoro-2-(4-morpholin-4-ylbutanoyloxy)ethanesulfonic acid
CID 89771833
3,3,3-Trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384382
3,3,3-Trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384388
2-[4-(Diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140854791
3,3,3-Trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854946
3-Morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate
CID 153475367
1,1,3,3,3-Pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonate
CID 155610367
1,1,3,3,3-Pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonate
CID 155610389
1,1-Difluoro-2-(4-morpholin-4-ylbutanoyloxy)ethanesulfonate
CID 155610399
1,1-Difluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid
CID 157219050
Methyl 2-[4-(4,4,4-trifluorobutylsulfonyl)morpholin-2-yl]acetate
CID 83048304

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate (CID 140854907) is 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate is O=C(CCCN1CCOCC1)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is OWOCDXJBVYBZGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17F6NO6S/c13-11(14,15)10(12(16,17)18,8-26(21,22)23)25-9(20)2-1-3-19-4-6-24-7-5-19/h1-8H2,(H,21,22,23)/p-1.
What are the key properties of 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate?
3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 416.32 g/mol, XLogP of 1.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 140854907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).