1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate

C19H22F3O9S- — CID 140620807

IUPAC1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate
SMILESO=C(OCC(C(F)(F)F)S(=O)(=O)[O-])C1CCCCC1C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C19H23F3O9S/c20-19(21,22)13(32(26,27)28)7-29-16(23)9-3-1-2-4-10(9)17(24)30-14-8-5-11-12(6-8)18(25)31-15(11)14/h8-15H,1-7H2,(H,26,27,28)/p-1
InChIKeyXVNLJPQHWOSHOQ-UHFFFAOYSA-M
MW483.44 g/mol
LogP1.31
Rot. Bonds6

About 1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate

1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate (PubChem CID 140620807) has the molecular formula C19H22F3O9S- and a molecular weight of 483.44 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate
PubChem CID140620807
Molecular FormulaC19H22F3O9S-
Molecular Weight483.44 g/mol
Exact Mass483.09
IUPAC Name1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate
SMILESO=C(OCC(C(F)(F)F)S(=O)(=O)[O-])C1CCCCC1C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C19H23F3O9S/c20-19(21,22)13(32(26,27)28)7-29-16(23)9-3-1-2-4-10(9)17(24)30-14-8-5-11-12(6-8)18(25)31-15(11)14/h8-15H,1-7H2,(H,26,27,28)/p-1
InChIKeyXVNLJPQHWOSHOQ-UHFFFAOYSA-M
XLogP1.31
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate?
The IUPAC name of 1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate (CID 140620807) is 1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate.
What is the SMILES notation for 1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate?
The canonical SMILES for 1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate is O=C(OCC(C(F)(F)F)S(=O)(=O)[O-])C1CCCCC1C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate?
The InChIKey is XVNLJPQHWOSHOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23F3O9S/c20-19(21,22)13(32(26,27)28)7-29-16(23)9-3-1-2-4-10(9)17(24)30-14-8-5-11-12(6-8)18(25)31-15(11)14/h8-15H,1-7H2,(H,26,27,28)/p-1.
What are the key properties of 1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate?
1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate has a molecular weight of 483.44 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate is sourced from PubChem (CID 140620807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).