3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid

C12H17F6NO5S — CID 140854997

IUPAC3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(CCCN1CCCC1)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6NO5S/c13-11(14,15)10(12(16,17)18,8-25(21,22)23)24-9(20)4-3-7-19-5-1-2-6-19/h1-8H2,(H,21,22,23)
InChIKeyKCXJIHATILTICN-UHFFFAOYSA-N
MW401.33 g/mol
LogP2.16
Rot. Bonds7

About 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 140854997) has the molecular formula C12H17F6NO5S and a molecular weight of 401.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID140854997
Molecular FormulaC12H17F6NO5S
Molecular Weight401.33 g/mol
Exact Mass401.07
IUPAC Name3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(CCCN1CCCC1)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6NO5S/c13-11(14,15)10(12(16,17)18,8-25(21,22)23)24-9(20)4-3-7-19-5-1-2-6-19/h1-8H2,(H,21,22,23)
InChIKeyKCXJIHATILTICN-UHFFFAOYSA-N
XLogP2.16
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-Difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonic acid
CID 89771813
2-[4-(Diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384381
3,3,3-Trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384382
2-[4-(Diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140854791
3,3,3-Trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854996
1,1,3,3,3-Pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid
CID 155104978
1,1-Difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid
CID 157219049

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid (CID 140854997) is 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(CCCN1CCCC1)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is KCXJIHATILTICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F6NO5S/c13-11(14,15)10(12(16,17)18,8-25(21,22)23)24-9(20)4-3-7-19-5-1-2-6-19/h1-8H2,(H,21,22,23).
What are the key properties of 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 401.33 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 140854997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).