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

C11H15F5NO6S- — CID 155610367

IUPAC1,1,3,3,3-pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonate
SMILESO=C(CCCN1CCOCC1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H16F5NO6S/c12-10(13,14)9(11(15,16)24(19,20)21)23-8(18)2-1-3-17-4-6-22-7-5-17/h9H,1-7H2,(H,19,20,21)/p-1
InChIKeyTWLBAVPPUMTWIR-UHFFFAOYSA-M
MW384.30 g/mol
LogP0.71
Rot. Bonds7

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

1,1,3,3,3-pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonate (PubChem CID 155610367) has the molecular formula C11H15F5NO6S- and a molecular weight of 384.30 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonate
PubChem CID155610367
Molecular FormulaC11H15F5NO6S-
Molecular Weight384.30 g/mol
Exact Mass384.05
IUPAC Name1,1,3,3,3-pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonate
SMILESO=C(CCCN1CCOCC1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H16F5NO6S/c12-10(13,14)9(11(15,16)24(19,20)21)23-8(18)2-1-3-17-4-6-22-7-5-17/h9H,1-7H2,(H,19,20,21)/p-1
InChIKeyTWLBAVPPUMTWIR-UHFFFAOYSA-M
XLogP0.71
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 50.71
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
1,1,3,3,3-Pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid
CID 89771839
3,3,3-Trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384388
3,3,3-Trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854907
3-Morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate
CID 153475367
2-[4-(Diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 155610360
1,1-Difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate
CID 155610364
1,1,3,3,3-Pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonate
CID 155610369
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

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonate (CID 155610367) is 1,1,3,3,3-pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonate is O=C(CCCN1CCOCC1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonate?
The InChIKey is TWLBAVPPUMTWIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16F5NO6S/c12-10(13,14)9(11(15,16)24(19,20)21)23-8(18)2-1-3-17-4-6-22-7-5-17/h9H,1-7H2,(H,19,20,21)/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonate has a molecular weight of 384.30 g/mol, XLogP of 0.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonate is sourced from PubChem (CID 155610367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).