1,1,2-trifluoro-3-(5-oxo-4-oxatricyclo[4.3.1.03,10]decane-7-carbonyl)oxypropane-1-sulfonic acid

C13H15F3O7S — CID 88903461

IUPAC1,1,2-trifluoro-3-(5-oxo-4-oxatricyclo[4.3.1.03,10]decane-7-carbonyl)oxypropane-1-sulfonic acid
SMILESO=C(OCC(F)C(F)(F)S(=O)(=O)O)C1CCC2CC3OC(=O)C1C23
InChIInChI=1S/C13H15F3O7S/c14-8(13(15,16)24(19,20)21)4-22-11(17)6-2-1-5-3-7-9(5)10(6)12(18)23-7/h5-10H,1-4H2,(H,19,20,21)
InChIKeyDPHNIJYWRZGRBW-UHFFFAOYSA-N
MW372.32 g/mol
LogP0.94
Rot. Bonds5

About 1,1,2-trifluoro-3-(5-oxo-4-oxatricyclo[4.3.1.03,10]decane-7-carbonyl)oxypropane-1-sulfonic acid

1,1,2-trifluoro-3-(5-oxo-4-oxatricyclo[4.3.1.03,10]decane-7-carbonyl)oxypropane-1-sulfonic acid (PubChem CID 88903461) has the molecular formula C13H15F3O7S and a molecular weight of 372.32 g/mol. Its IUPAC name is 1,1,2-trifluoro-3-(5-oxo-4-oxatricyclo[4.3.1.03,10]decane-7-carbonyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-3-(5-oxo-4-oxatricyclo[4.3.1.03,10]decane-7-carbonyl)oxypropane-1-sulfonic acid
PubChem CID88903461
Molecular FormulaC13H15F3O7S
Molecular Weight372.32 g/mol
Exact Mass372.05
IUPAC Name1,1,2-trifluoro-3-(5-oxo-4-oxatricyclo[4.3.1.03,10]decane-7-carbonyl)oxypropane-1-sulfonic acid
SMILESO=C(OCC(F)C(F)(F)S(=O)(=O)O)C1CCC2CC3OC(=O)C1C23
InChIInChI=1S/C13H15F3O7S/c14-8(13(15,16)24(19,20)21)4-22-11(17)6-2-1-5-3-7-9(5)10(6)12(18)23-7/h5-10H,1-4H2,(H,19,20,21)
InChIKeyDPHNIJYWRZGRBW-UHFFFAOYSA-N
XLogP0.94
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-oxo-4-oxatricyclo[4.3.1.03,10]decane-7-carbonyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,2-trifluoro-3-(5-oxo-4-oxatricyclo[4.3.1.03,10]decane-7-carbonyl)oxypropane-1-sulfonic acid (CID 88903461) is 1,1,2-trifluoro-3-(5-oxo-4-oxatricyclo[4.3.1.03,10]decane-7-carbonyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-3-(5-oxo-4-oxatricyclo[4.3.1.03,10]decane-7-carbonyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-3-(5-oxo-4-oxatricyclo[4.3.1.03,10]decane-7-carbonyl)oxypropane-1-sulfonic acid is O=C(OCC(F)C(F)(F)S(=O)(=O)O)C1CCC2CC3OC(=O)C1C23.
What is the InChIKey of 1,1,2-trifluoro-3-(5-oxo-4-oxatricyclo[4.3.1.03,10]decane-7-carbonyl)oxypropane-1-sulfonic acid?
The InChIKey is DPHNIJYWRZGRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O7S/c14-8(13(15,16)24(19,20)21)4-22-11(17)6-2-1-5-3-7-9(5)10(6)12(18)23-7/h5-10H,1-4H2,(H,19,20,21).
What are the key properties of 1,1,2-trifluoro-3-(5-oxo-4-oxatricyclo[4.3.1.03,10]decane-7-carbonyl)oxypropane-1-sulfonic acid?
1,1,2-trifluoro-3-(5-oxo-4-oxatricyclo[4.3.1.03,10]decane-7-carbonyl)oxypropane-1-sulfonic acid has a molecular weight of 372.32 g/mol, XLogP of 0.94, 5 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-(5-oxo-4-oxatricyclo[4.3.1.03,10]decane-7-carbonyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 88903461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).