1,1,2-trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid

C10H16F3NO5S — CID 177070545

IUPAC1,1,2-trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid
SMILESCN1CCC(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)C1
InChIInChI=1S/C10H16F3NO5S/c1-14-4-2-7(6-14)9(15)19-5-3-8(11)10(12,13)20(16,17)18/h7-8H,2-6H2,1H3,(H,16,17,18)
InChIKeyGOSCQYIHEWSHQH-UHFFFAOYSA-N
MW319.30 g/mol
LogP0.69
Rot. Bonds6

About 1,1,2-trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid

1,1,2-trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid (PubChem CID 177070545) has the molecular formula C10H16F3NO5S and a molecular weight of 319.30 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid
PubChem CID177070545
Molecular FormulaC10H16F3NO5S
Molecular Weight319.30 g/mol
Exact Mass319.07
IUPAC Name1,1,2-trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid
SMILESCN1CCC(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)C1
InChIInChI=1S/C10H16F3NO5S/c1-14-4-2-7(6-14)9(15)19-5-3-8(11)10(12,13)20(16,17)18/h7-8H,2-6H2,1H3,(H,16,17,18)
InChIKeyGOSCQYIHEWSHQH-UHFFFAOYSA-N
XLogP0.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 50.69
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-(pyrrolidine-3-carbonyloxy)ethanesulfonic acid
CID 89771806
1,1-Difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonic acid
CID 89771813
2-[4-(Diethylamino)butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89771828
1-[2-[2-(2,2,3,3,3-Pentafluoropropoxy)ethylsulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid
CID 141939946
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)ethanesulfonate
CID 155610403
1,1-Difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid
CID 157219049
1,1-Difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid
CID 158094966
1,1,2,2-Tetrafluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid
CID 170407408
1-(2-Ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709615
Methyl 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate
CID 83058106
Methyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate
CID 83058244

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid?
The IUPAC name of 1,1,2-trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid (CID 177070545) is 1,1,2-trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid is CN1CCC(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)C1.
What is the InChIKey of 1,1,2-trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid?
The InChIKey is GOSCQYIHEWSHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO5S/c1-14-4-2-7(6-14)9(15)19-5-3-8(11)10(12,13)20(16,17)18/h7-8H,2-6H2,1H3,(H,16,17,18).
What are the key properties of 1,1,2-trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid?
1,1,2-trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid has a molecular weight of 319.30 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid is sourced from PubChem (CID 177070545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).