1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid

C13H19F3O7S — CID 118861925

IUPAC1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid
SMILESCC1CCC(OC=O)(C(=O)OCC(F)C(F)(F)S(=O)(=O)O)C1(C)C
InChIInChI=1S/C13H19F3O7S/c1-8-4-5-12(23-7-17,11(8,2)3)10(18)22-6-9(14)13(15,16)24(19,20)21/h7-9H,4-6H2,1-3H3,(H,19,20,21)
InChIKeyJDDAZRCKSAVVAN-UHFFFAOYSA-N
MW376.35 g/mol
LogP1.72
Rot. Bonds7

About 1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid

1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid (PubChem CID 118861925) has the molecular formula C13H19F3O7S and a molecular weight of 376.35 g/mol. Its IUPAC name is 1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid
PubChem CID118861925
Molecular FormulaC13H19F3O7S
Molecular Weight376.35 g/mol
Exact Mass376.08
IUPAC Name1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid
SMILESCC1CCC(OC=O)(C(=O)OCC(F)C(F)(F)S(=O)(=O)O)C1(C)C
InChIInChI=1S/C13H19F3O7S/c1-8-4-5-12(23-7-17,11(8,2)3)10(18)22-6-9(14)13(15,16)24(19,20)21/h7-9H,4-6H2,1-3H3,(H,19,20,21)
InChIKeyJDDAZRCKSAVVAN-UHFFFAOYSA-N
XLogP1.72
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid (CID 118861925) is 1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid is CC1CCC(OC=O)(C(=O)OCC(F)C(F)(F)S(=O)(=O)O)C1(C)C.
What is the InChIKey of 1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid?
The InChIKey is JDDAZRCKSAVVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O7S/c1-8-4-5-12(23-7-17,11(8,2)3)10(18)22-6-9(14)13(15,16)24(19,20)21/h7-9H,4-6H2,1-3H3,(H,19,20,21).
What are the key properties of 1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid?
1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid has a molecular weight of 376.35 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 118861925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).