2-butanoyloxy-1,1-difluoroethanesulfonate

C6H9F2O5S- — CID 140660151

IUPAC2-butanoyloxy-1,1-difluoroethanesulfonate
SMILESCCCC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C6H10F2O5S/c1-2-3-5(9)13-4-6(7,8)14(10,11)12/h2-4H2,1H3,(H,10,11,12)/p-1
InChIKeyONUCHWCJNKJZHA-UHFFFAOYSA-M
MW231.20 g/mol
LogP0.47
Rot. Bonds5

About 2-butanoyloxy-1,1-difluoroethanesulfonate

2-butanoyloxy-1,1-difluoroethanesulfonate (PubChem CID 140660151) has the molecular formula C6H9F2O5S- and a molecular weight of 231.20 g/mol. Its IUPAC name is 2-butanoyloxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-butanoyloxy-1,1-difluoroethanesulfonate
PubChem CID140660151
Molecular FormulaC6H9F2O5S-
Molecular Weight231.20 g/mol
Exact Mass231.01
IUPAC Name2-butanoyloxy-1,1-difluoroethanesulfonate
SMILESCCCC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C6H10F2O5S/c1-2-3-5(9)13-4-6(7,8)14(10,11)12/h2-4H2,1H3,(H,10,11,12)/p-1
InChIKeyONUCHWCJNKJZHA-UHFFFAOYSA-M
XLogP0.47
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butanoyloxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-butanoyloxy-1,1-difluoroethanesulfonate (CID 140660151) is 2-butanoyloxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-butanoyloxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-butanoyloxy-1,1-difluoroethanesulfonate is CCCC(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-butanoyloxy-1,1-difluoroethanesulfonate?
The InChIKey is ONUCHWCJNKJZHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10F2O5S/c1-2-3-5(9)13-4-6(7,8)14(10,11)12/h2-4H2,1H3,(H,10,11,12)/p-1.
What are the key properties of 2-butanoyloxy-1,1-difluoroethanesulfonate?
2-butanoyloxy-1,1-difluoroethanesulfonate has a molecular weight of 231.20 g/mol, XLogP of 0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyloxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 140660151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).