propane-1-sulfonic acid;2,2,2-trifluoroacetic acid

C5H9F3O5S — CID 160827795

IUPACpropane-1-sulfonic acid;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C3H8O3S.C2HF3O2/c1-2-3-7(4,5)6;3-2(4,5)1(6)7/h2-3H2,1H3,(H,4,5,6);(H,6,7)
InChIKeySGKIKEUWHYMJKH-UHFFFAOYSA-N
MW238.18 g/mol
LogP0.92
Rot. Bonds2

About propane-1-sulfonic acid;2,2,2-trifluoroacetic acid

propane-1-sulfonic acid;2,2,2-trifluoroacetic acid (PubChem CID 160827795) has the molecular formula C5H9F3O5S and a molecular weight of 238.18 g/mol. Its IUPAC name is propane-1-sulfonic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepropane-1-sulfonic acid;2,2,2-trifluoroacetic acid
PubChem CID160827795
Molecular FormulaC5H9F3O5S
Molecular Weight238.18 g/mol
Exact Mass238.01
IUPAC Namepropane-1-sulfonic acid;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C3H8O3S.C2HF3O2/c1-2-3-7(4,5)6;3-2(4,5)1(6)7/h2-3H2,1H3,(H,4,5,6);(H,6,7)
InChIKeySGKIKEUWHYMJKH-UHFFFAOYSA-N
XLogP0.92
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.18
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Butylsulfonyl 2,2,2-trifluoroacetate
CID 12499899
2-(Trifluoromethylsulfonyl)propanoic acid
CID 43625013
Ethylsulfonyl 2,2,2-trifluoroacetate
CID 59305641
2-(3,3-Difluoropropylsulfonyl)acetic acid
CID 84670480
2,2-Difluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid
CID 87128585
Propylsulfonyl 2,2,2-trifluoroacetate
CID 87128776
2,2,2-Trifluoroethylsulfonyl acetate
CID 87128780
3,3,3-Trifluoropropylsulfonyl acetate
CID 87529734
3,3,4,4,4-Pentafluorobutylsulfonyl acetate
CID 87705662
(2R)-2-(trifluoromethylsulfonyl)propanoic acid
CID 87706340
Propane-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 87812647
Heptane-2-sulfonic acid;2,2,2-trifluoroacetic acid
CID 88345112

Frequently Asked Questions

What is the IUPAC name of propane-1-sulfonic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of propane-1-sulfonic acid;2,2,2-trifluoroacetic acid (CID 160827795) is propane-1-sulfonic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for propane-1-sulfonic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for propane-1-sulfonic acid;2,2,2-trifluoroacetic acid is CCCS(=O)(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of propane-1-sulfonic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SGKIKEUWHYMJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S.C2HF3O2/c1-2-3-7(4,5)6;3-2(4,5)1(6)7/h2-3H2,1H3,(H,4,5,6);(H,6,7).
What are the key properties of propane-1-sulfonic acid;2,2,2-trifluoroacetic acid?
propane-1-sulfonic acid;2,2,2-trifluoroacetic acid has a molecular weight of 238.18 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1-sulfonic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160827795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).