1,1,3,3,3-pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonate

C8H9F5NO5S- — CID 155610344

IUPAC1,1,3,3,3-pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCNC1
InChIInChI=1S/C8H10F5NO5S/c9-7(10,11)6(8(12,13)20(16,17)18)19-5(15)4-1-2-14-3-4/h4,6,14H,1-3H2,(H,16,17,18)/p-1
InChIKeyVOQOJAANLZRNHK-UHFFFAOYSA-M
MW326.22 g/mol
LogP0.21
Rot. Bonds4

About 1,1,3,3,3-pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonate

1,1,3,3,3-pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonate (PubChem CID 155610344) has the molecular formula C8H9F5NO5S- and a molecular weight of 326.22 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonate
PubChem CID155610344
Molecular FormulaC8H9F5NO5S-
Molecular Weight326.22 g/mol
Exact Mass326.01
IUPAC Name1,1,3,3,3-pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCNC1
InChIInChI=1S/C8H10F5NO5S/c9-7(10,11)6(8(12,13)20(16,17)18)19-5(15)4-1-2-14-3-4/h4,6,14H,1-3H2,(H,16,17,18)/p-1
InChIKeyVOQOJAANLZRNHK-UHFFFAOYSA-M
XLogP0.21
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 50.21
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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Related Compounds

1,1,3,3,3-Pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid
CID 89771804
1,1-Difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonic acid
CID 89771806
3,3,3-Trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384326
3,3,3-Trifluoro-2-(pyrrolidine-3-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854937
1,1-Difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonate
CID 155610351
1,1-Difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid
CID 158094966

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonate (CID 155610344) is 1,1,3,3,3-pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonate is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCNC1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonate?
The InChIKey is VOQOJAANLZRNHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10F5NO5S/c9-7(10,11)6(8(12,13)20(16,17)18)19-5(15)4-1-2-14-3-4/h4,6,14H,1-3H2,(H,16,17,18)/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonate has a molecular weight of 326.22 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonate is sourced from PubChem (CID 155610344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).