1,1,2-trifluoro-3-methyl-4-(thiolane-2-carbonyloxy)pentane-1-sulfonic acid

C11H17F3O5S2 — CID 177070516

IUPAC1,1,2-trifluoro-3-methyl-4-(thiolane-2-carbonyloxy)pentane-1-sulfonic acid
SMILESCC(OC(=O)C1CCCS1)C(C)C(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H17F3O5S2/c1-6(9(12)11(13,14)21(16,17)18)7(2)19-10(15)8-4-3-5-20-8/h6-9H,3-5H2,1-2H3,(H,16,17,18)
InChIKeyYBOLISYIOFAZNF-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.27
Rot. Bonds6

About 1,1,2-trifluoro-3-methyl-4-(thiolane-2-carbonyloxy)pentane-1-sulfonic acid

1,1,2-trifluoro-3-methyl-4-(thiolane-2-carbonyloxy)pentane-1-sulfonic acid (PubChem CID 177070516) has the molecular formula C11H17F3O5S2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 1,1,2-trifluoro-3-methyl-4-(thiolane-2-carbonyloxy)pentane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-3-methyl-4-(thiolane-2-carbonyloxy)pentane-1-sulfonic acid
PubChem CID177070516
Molecular FormulaC11H17F3O5S2
Molecular Weight350.38 g/mol
Exact Mass350.05
IUPAC Name1,1,2-trifluoro-3-methyl-4-(thiolane-2-carbonyloxy)pentane-1-sulfonic acid
SMILESCC(OC(=O)C1CCCS1)C(C)C(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H17F3O5S2/c1-6(9(12)11(13,14)21(16,17)18)7(2)19-10(15)8-4-3-5-20-8/h6-9H,3-5H2,1-2H3,(H,16,17,18)
InChIKeyYBOLISYIOFAZNF-UHFFFAOYSA-N
XLogP2.27
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
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 1,1,2-trifluoro-3-methyl-4-(thiolane-2-carbonyloxy)pentane-1-sulfonic acid?
The IUPAC name of 1,1,2-trifluoro-3-methyl-4-(thiolane-2-carbonyloxy)pentane-1-sulfonic acid (CID 177070516) is 1,1,2-trifluoro-3-methyl-4-(thiolane-2-carbonyloxy)pentane-1-sulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-3-methyl-4-(thiolane-2-carbonyloxy)pentane-1-sulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-3-methyl-4-(thiolane-2-carbonyloxy)pentane-1-sulfonic acid is CC(OC(=O)C1CCCS1)C(C)C(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2-trifluoro-3-methyl-4-(thiolane-2-carbonyloxy)pentane-1-sulfonic acid?
The InChIKey is YBOLISYIOFAZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O5S2/c1-6(9(12)11(13,14)21(16,17)18)7(2)19-10(15)8-4-3-5-20-8/h6-9H,3-5H2,1-2H3,(H,16,17,18).
What are the key properties of 1,1,2-trifluoro-3-methyl-4-(thiolane-2-carbonyloxy)pentane-1-sulfonic acid?
1,1,2-trifluoro-3-methyl-4-(thiolane-2-carbonyloxy)pentane-1-sulfonic acid has a molecular weight of 350.38 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-3-methyl-4-(thiolane-2-carbonyloxy)pentane-1-sulfonic acid is sourced from PubChem (CID 177070516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).