2-butan-2-yloxy-3,3,3-trifluoropropane-1-sulfonic acid

C7H13F3O4S — CID 129061583

IUPAC2-butan-2-yloxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCCC(C)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C7H13F3O4S/c1-3-5(2)14-6(7(8,9)10)4-15(11,12)13/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyALJIOKVNVIEPCV-UHFFFAOYSA-N
MW250.24 g/mol
LogP1.62
Rot. Bonds5

About 2-butan-2-yloxy-3,3,3-trifluoropropane-1-sulfonic acid

2-butan-2-yloxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 129061583) has the molecular formula C7H13F3O4S and a molecular weight of 250.24 g/mol. Its IUPAC name is 2-butan-2-yloxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-butan-2-yloxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID129061583
Molecular FormulaC7H13F3O4S
Molecular Weight250.24 g/mol
Exact Mass250.05
IUPAC Name2-butan-2-yloxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCCC(C)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C7H13F3O4S/c1-3-5(2)14-6(7(8,9)10)4-15(11,12)13/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyALJIOKVNVIEPCV-UHFFFAOYSA-N
XLogP1.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-butan-2-yloxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-butan-2-yloxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 129061583) is 2-butan-2-yloxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-butan-2-yloxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-butan-2-yloxy-3,3,3-trifluoropropane-1-sulfonic acid is CCC(C)OC(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 2-butan-2-yloxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is ALJIOKVNVIEPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O4S/c1-3-5(2)14-6(7(8,9)10)4-15(11,12)13/h5-6H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 2-butan-2-yloxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-butan-2-yloxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 250.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 129061583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).