1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid

C8H13F2NO5S — CID 158094966

IUPAC1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid
SMILESCC(OC(=O)C1CCNC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H13F2NO5S/c1-5(8(9,10)17(13,14)15)16-7(12)6-2-3-11-4-6/h5-6,11H,2-4H2,1H3,(H,13,14,15)
InChIKeyASNQWRCCBWELQR-UHFFFAOYSA-N
MW273.26 g/mol
LogP0.01
Rot. Bonds4

About 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid

1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid (PubChem CID 158094966) has the molecular formula C8H13F2NO5S and a molecular weight of 273.26 g/mol. Its IUPAC name is 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid
PubChem CID158094966
Molecular FormulaC8H13F2NO5S
Molecular Weight273.26 g/mol
Exact Mass273.05
IUPAC Name1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid
SMILESCC(OC(=O)C1CCNC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H13F2NO5S/c1-5(8(9,10)17(13,14)15)16-7(12)6-2-3-11-4-6/h5-6,11H,2-4H2,1H3,(H,13,14,15)
InChIKeyASNQWRCCBWELQR-UHFFFAOYSA-N
XLogP0.01
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,3,3,3-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
1,1,3,3,3-Pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonate
CID 155610344
1,1-Difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonate
CID 155610351
1,1-Difluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
CID 159512587
1,1,2,2-Tetrafluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid
CID 170407408
1,1,2-Trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid
CID 177070545

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid (CID 158094966) is 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid is CC(OC(=O)C1CCNC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid?
The InChIKey is ASNQWRCCBWELQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO5S/c1-5(8(9,10)17(13,14)15)16-7(12)6-2-3-11-4-6/h5-6,11H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid?
1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid has a molecular weight of 273.26 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 158094966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).