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

C10H15F4NO5S — CID 170407408

IUPAC1,1,2,2-tetrafluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid
SMILESCN1CCC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)C1
InChIInChI=1S/C10H15F4NO5S/c1-15-4-2-7(6-15)8(16)20-5-3-9(11,12)10(13,14)21(17,18)19/h7H,2-6H2,1H3,(H,17,18,19)
InChIKeyGCVUCLAMWDMANQ-UHFFFAOYSA-N
MW337.29 g/mol
LogP0.99
Rot. Bonds6

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

1,1,2,2-tetrafluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid (PubChem CID 170407408) has the molecular formula C10H15F4NO5S and a molecular weight of 337.29 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid
PubChem CID170407408
Molecular FormulaC10H15F4NO5S
Molecular Weight337.29 g/mol
Exact Mass337.06
IUPAC Name1,1,2,2-tetrafluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid
SMILESCN1CCC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)C1
InChIInChI=1S/C10H15F4NO5S/c1-15-4-2-7(6-15)8(16)20-5-3-9(11,12)10(13,14)21(17,18)19/h7H,2-6H2,1H3,(H,17,18,19)
InChIKeyGCVUCLAMWDMANQ-UHFFFAOYSA-N
XLogP0.99
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'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
1,1-Difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonic acid
CID 89771813
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)propane-1-sulfonic acid
CID 157219049
1,1-Difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid
CID 158094966
1,1,2-Trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid
CID 177070545
Methyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate
CID 83058244
(3S,4S)-1-(2-methoxyethylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121817212
(3S,4S)-1-(2-ethoxyethylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121817218
(3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121896569

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid (CID 170407408) is 1,1,2,2-tetrafluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid is CN1CCC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)C1.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid?
The InChIKey is GCVUCLAMWDMANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F4NO5S/c1-15-4-2-7(6-15)8(16)20-5-3-9(11,12)10(13,14)21(17,18)19/h7H,2-6H2,1H3,(H,17,18,19).
What are the key properties of 1,1,2,2-tetrafluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid?
1,1,2,2-tetrafluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid has a molecular weight of 337.29 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid is sourced from PubChem (CID 170407408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).