3-butanoyloxy-1,1,2-trifluoropropane-1-sulfonate

C7H10F3O5S- — CID 140671962

IUPAC3-butanoyloxy-1,1,2-trifluoropropane-1-sulfonate
SMILESCCCC(=O)OCC(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C7H11F3O5S/c1-2-3-6(11)15-4-5(8)7(9,10)16(12,13)14/h5H,2-4H2,1H3,(H,12,13,14)/p-1
InChIKeySRRYCIRAPVWILX-UHFFFAOYSA-M
MW263.21 g/mol
LogP0.81
Rot. Bonds6

About 3-butanoyloxy-1,1,2-trifluoropropane-1-sulfonate

3-butanoyloxy-1,1,2-trifluoropropane-1-sulfonate (PubChem CID 140671962) has the molecular formula C7H10F3O5S- and a molecular weight of 263.21 g/mol. Its IUPAC name is 3-butanoyloxy-1,1,2-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-butanoyloxy-1,1,2-trifluoropropane-1-sulfonate
PubChem CID140671962
Molecular FormulaC7H10F3O5S-
Molecular Weight263.21 g/mol
Exact Mass263.02
IUPAC Name3-butanoyloxy-1,1,2-trifluoropropane-1-sulfonate
SMILESCCCC(=O)OCC(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C7H11F3O5S/c1-2-3-6(11)15-4-5(8)7(9,10)16(12,13)14/h5H,2-4H2,1H3,(H,12,13,14)/p-1
InChIKeySRRYCIRAPVWILX-UHFFFAOYSA-M
XLogP0.81
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 50.81
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 3-butanoyloxy-1,1,2-trifluoropropane-1-sulfonate?
The IUPAC name of 3-butanoyloxy-1,1,2-trifluoropropane-1-sulfonate (CID 140671962) is 3-butanoyloxy-1,1,2-trifluoropropane-1-sulfonate.
What is the SMILES notation for 3-butanoyloxy-1,1,2-trifluoropropane-1-sulfonate?
The canonical SMILES for 3-butanoyloxy-1,1,2-trifluoropropane-1-sulfonate is CCCC(=O)OCC(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 3-butanoyloxy-1,1,2-trifluoropropane-1-sulfonate?
The InChIKey is SRRYCIRAPVWILX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11F3O5S/c1-2-3-6(11)15-4-5(8)7(9,10)16(12,13)14/h5H,2-4H2,1H3,(H,12,13,14)/p-1.
What are the key properties of 3-butanoyloxy-1,1,2-trifluoropropane-1-sulfonate?
3-butanoyloxy-1,1,2-trifluoropropane-1-sulfonate has a molecular weight of 263.21 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyloxy-1,1,2-trifluoropropane-1-sulfonate is sourced from PubChem (CID 140671962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).