1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid

C9H15F3O7S — CID 58422434

IUPAC1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid
SMILESCC(CO)CCOC(=O)OCC(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H15F3O7S/c1-6(4-13)2-3-18-8(14)19-5-7(10)9(11,12)20(15,16)17/h6-7,13H,2-5H2,1H3,(H,15,16,17)
InChIKeyJGJUEUUEWHKBQG-UHFFFAOYSA-N
MW324.27 g/mol
LogP0.98
Rot. Bonds8

About 1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid

1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid (PubChem CID 58422434) has the molecular formula C9H15F3O7S and a molecular weight of 324.27 g/mol. Its IUPAC name is 1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid
PubChem CID58422434
Molecular FormulaC9H15F3O7S
Molecular Weight324.27 g/mol
Exact Mass324.05
IUPAC Name1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid
SMILESCC(CO)CCOC(=O)OCC(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H15F3O7S/c1-6(4-13)2-3-18-8(14)19-5-7(10)9(11,12)20(15,16)17/h6-7,13H,2-5H2,1H3,(H,15,16,17)
InChIKeyJGJUEUUEWHKBQG-UHFFFAOYSA-N
XLogP0.98
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(3-methylhexyl) carbonate
CID 19017004
4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid
CID 177070547
3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 58422508
3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 122695531
(2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate
CID 122633363
4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid
CID 90071111
azane;1,1,2-trifluorobutane-1-sulfonic acid
CID 173170473
1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid
CID 166895711
1,1,2-trifluoro-3-(2,2,3-trimethyl-8-oxo-7-oxatricyclo[4.2.0.01,3]octane-6-carbonyl)oxypropane-1-sulfonic acid
CID 123681124
1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid
CID 166590295
4-[2-amino-2-(3,3-dimethylaziridin-2-yl)-3,3-dimethylbutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 162559554
1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid
CID 118861925

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid?
The IUPAC name of 1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid (CID 58422434) is 1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid is CC(CO)CCOC(=O)OCC(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid?
The InChIKey is JGJUEUUEWHKBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O7S/c1-6(4-13)2-3-18-8(14)19-5-7(10)9(11,12)20(15,16)17/h6-7,13H,2-5H2,1H3,(H,15,16,17).
What are the key properties of 1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid?
1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid has a molecular weight of 324.27 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid is sourced from PubChem (CID 58422434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).