1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonate

C10H16F2NO5S- — CID 155610403

IUPAC1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonate
SMILESO=C(CCCN1CCCC1)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C10H17F2NO5S/c11-10(12,19(15,16)17)8-18-9(14)4-3-7-13-5-1-2-6-13/h1-8H2,(H,15,16,17)/p-1
InChIKeyBSZLCVOXYJTKCZ-UHFFFAOYSA-M
MW300.30 g/mol
LogP0.54
Rot. Bonds7

About 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonate

1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonate (PubChem CID 155610403) has the molecular formula C10H16F2NO5S- and a molecular weight of 300.30 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonate
PubChem CID155610403
Molecular FormulaC10H16F2NO5S-
Molecular Weight300.30 g/mol
Exact Mass300.07
IUPAC Name1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonate
SMILESO=C(CCCN1CCCC1)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C10H17F2NO5S/c11-10(12,19(15,16)17)8-18-9(14)4-3-7-13-5-1-2-6-13/h1-8H2,(H,15,16,17)/p-1
InChIKeyBSZLCVOXYJTKCZ-UHFFFAOYSA-M
XLogP0.54
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 50.54
H-Bond Donors ≤ 50
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-Difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonic acid
CID 89771813
2-[4-(Diethylamino)butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89771828
2-[4-(Diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 89771829
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
2-[4-(Diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 155610360
1,1-Difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate
CID 155610364
1,1,3,3,3-Pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonate
CID 155610369
2-[4-(Diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate
CID 155610379
1,1-Difluoro-2-(4-morpholin-4-ylbutanoyloxy)ethanesulfonate
CID 155610399
1,1-Difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid
CID 157219049
2-[4-(Diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid
CID 159512590

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonate (CID 155610403) is 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonate is O=C(CCCN1CCCC1)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonate?
The InChIKey is BSZLCVOXYJTKCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17F2NO5S/c11-10(12,19(15,16)17)8-18-9(14)4-3-7-13-5-1-2-6-13/h1-8H2,(H,15,16,17)/p-1.
What are the key properties of 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonate?
1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonate has a molecular weight of 300.30 g/mol, XLogP of 0.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonate is sourced from PubChem (CID 155610403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).