3,3,3-trifluoro-2-propan-2-yloxypropane-1-sulfonic acid

C6H11F3O4S — CID 129061588

IUPAC3,3,3-trifluoro-2-propan-2-yloxypropane-1-sulfonic acid
SMILESCC(C)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C6H11F3O4S/c1-4(2)13-5(6(7,8)9)3-14(10,11)12/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyIJFHLEPXXSRGDC-UHFFFAOYSA-N
MW236.21 g/mol
LogP1.23
Rot. Bonds4

About 3,3,3-trifluoro-2-propan-2-yloxypropane-1-sulfonic acid

3,3,3-trifluoro-2-propan-2-yloxypropane-1-sulfonic acid (PubChem CID 129061588) has the molecular formula C6H11F3O4S and a molecular weight of 236.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-propan-2-yloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-propan-2-yloxypropane-1-sulfonic acid
PubChem CID129061588
Molecular FormulaC6H11F3O4S
Molecular Weight236.21 g/mol
Exact Mass236.03
IUPAC Name3,3,3-trifluoro-2-propan-2-yloxypropane-1-sulfonic acid
SMILESCC(C)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C6H11F3O4S/c1-4(2)13-5(6(7,8)9)3-14(10,11)12/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyIJFHLEPXXSRGDC-UHFFFAOYSA-N
XLogP1.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 51.23
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 3,3,3-trifluoro-2-propan-2-yloxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-propan-2-yloxypropane-1-sulfonic acid (CID 129061588) is 3,3,3-trifluoro-2-propan-2-yloxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-propan-2-yloxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-propan-2-yloxypropane-1-sulfonic acid is CC(C)OC(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-propan-2-yloxypropane-1-sulfonic acid?
The InChIKey is IJFHLEPXXSRGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O4S/c1-4(2)13-5(6(7,8)9)3-14(10,11)12/h4-5H,3H2,1-2H3,(H,10,11,12).
What are the key properties of 3,3,3-trifluoro-2-propan-2-yloxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-propan-2-yloxypropane-1-sulfonic acid has a molecular weight of 236.21 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-propan-2-yloxypropane-1-sulfonic acid is sourced from PubChem (CID 129061588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).