1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonate

C7H10F2NO5S- — CID 155610351

IUPAC1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1CCNC1
InChIInChI=1S/C7H11F2NO5S/c8-7(9,16(12,13)14)4-15-6(11)5-1-2-10-3-5/h5,10H,1-4H2,(H,12,13,14)/p-1
InChIKeyJINLRLDIORKUOS-UHFFFAOYSA-M
MW258.22 g/mol
LogP-0.72
Rot. Bonds4

About 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonate

1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonate (PubChem CID 155610351) has the molecular formula C7H10F2NO5S- and a molecular weight of 258.22 g/mol. Its IUPAC name is 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonate
PubChem CID155610351
Molecular FormulaC7H10F2NO5S-
Molecular Weight258.22 g/mol
Exact Mass258.03
IUPAC Name1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1CCNC1
InChIInChI=1S/C7H11F2NO5S/c8-7(9,16(12,13)14)4-15-6(11)5-1-2-10-3-5/h5,10H,1-4H2,(H,12,13,14)/p-1
InChIKeyJINLRLDIORKUOS-UHFFFAOYSA-M
XLogP-0.72
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 5-0.72
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
1,1,3,3,3-Pentafluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonate
CID 155610344
1,1-Difluoro-2-(pyrrolidine-3-carbonyloxy)propane-1-sulfonic acid
CID 158094966
2,2,2-Trifluoroethyl pyrrolidine-3-carboxylate
CID 172552234
rac-methyl (3R,4R)-4-(fluorosulfonyl)pyrrolidine-3-carboxylate
CID 165906315
Ethyl 4-(ethoxysulfonyl)pyrrolidine-3-carboxylate hydrochloride
CID 168030035
Ethyl 4-ethoxysulfonylpyrrolidine-3-carboxylate
CID 168030036

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonate (CID 155610351) is 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCNC1.
What is the InChIKey of 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonate?
The InChIKey is JINLRLDIORKUOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11F2NO5S/c8-7(9,16(12,13)14)4-15-6(11)5-1-2-10-3-5/h5,10H,1-4H2,(H,12,13,14)/p-1.
What are the key properties of 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonate?
1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonate has a molecular weight of 258.22 g/mol, XLogP of -0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(pyrrolidine-3-carbonyloxy)ethanesulfonate is sourced from PubChem (CID 155610351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).