[2-chloro-5-[3-(2,2,2-trifluoroethoxy)spiro[dioxetane-4,6'-tricyclo[3.3.1.13,7]dec-1-ene]-3-yl]phenyl] dihydrogen phosphate

C19H19ClF3O7P — CID 166941568

IUPAC[2-chloro-5-[3-(2,2,2-trifluoroethoxy)spiro[dioxetane-4,6'-tricyclo[3.3.1.13,7]dec-1-ene]-3-yl]phenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1cc(C2(OCC(F)(F)F)OOC23C2CC4=CC(C2)CC3C4)ccc1Cl
InChIInChI=1S/C19H19ClF3O7P/c20-15-2-1-12(8-16(15)28-31(24,25)26)19(27-9-17(21,22)23)18(29-30-19)13-4-10-3-11(6-13)7-14(18)5-10/h1-3,8,10,13-14H,4-7,9H2,(H2,24,25,26)
InChIKeyJEALFKLNUJVKPJ-UHFFFAOYSA-N
MW482.78 g/mol
LogP4.62
Rot. Bonds5

About [2-chloro-5-[3-(2,2,2-trifluoroethoxy)spiro[dioxetane-4,6'-tricyclo[3.3.1.13,7]dec-1-ene]-3-yl]phenyl] dihydrogen phosphate

[2-chloro-5-[3-(2,2,2-trifluoroethoxy)spiro[dioxetane-4,6'-tricyclo[3.3.1.13,7]dec-1-ene]-3-yl]phenyl] dihydrogen phosphate (PubChem CID 166941568) has the molecular formula C19H19ClF3O7P and a molecular weight of 482.78 g/mol. Its IUPAC name is [2-chloro-5-[3-(2,2,2-trifluoroethoxy)spiro[dioxetane-4,6'-tricyclo[3.3.1.13,7]dec-1-ene]-3-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-chloro-5-[3-(2,2,2-trifluoroethoxy)spiro[dioxetane-4,6'-tricyclo[3.3.1.13,7]dec-1-ene]-3-yl]phenyl] dihydrogen phosphate
PubChem CID166941568
Molecular FormulaC19H19ClF3O7P
Molecular Weight482.78 g/mol
Exact Mass482.05
IUPAC Name[2-chloro-5-[3-(2,2,2-trifluoroethoxy)spiro[dioxetane-4,6'-tricyclo[3.3.1.13,7]dec-1-ene]-3-yl]phenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1cc(C2(OCC(F)(F)F)OOC23C2CC4=CC(C2)CC3C4)ccc1Cl
InChIInChI=1S/C19H19ClF3O7P/c20-15-2-1-12(8-16(15)28-31(24,25)26)19(27-9-17(21,22)23)18(29-30-19)13-4-10-3-11(6-13)7-14(18)5-10/h1-3,8,10,13-14H,4-7,9H2,(H2,24,25,26)
InChIKeyJEALFKLNUJVKPJ-UHFFFAOYSA-N
XLogP4.62
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.78
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[3-(2,2,2-trifluoroethoxy)spiro[dioxetane-4,6'-tricyclo[3.3.1.13,7]dec-1-ene]-3-yl]phenyl] dihydrogen phosphate?
The IUPAC name of [2-chloro-5-[3-(2,2,2-trifluoroethoxy)spiro[dioxetane-4,6'-tricyclo[3.3.1.13,7]dec-1-ene]-3-yl]phenyl] dihydrogen phosphate (CID 166941568) is [2-chloro-5-[3-(2,2,2-trifluoroethoxy)spiro[dioxetane-4,6'-tricyclo[3.3.1.13,7]dec-1-ene]-3-yl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-chloro-5-[3-(2,2,2-trifluoroethoxy)spiro[dioxetane-4,6'-tricyclo[3.3.1.13,7]dec-1-ene]-3-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for [2-chloro-5-[3-(2,2,2-trifluoroethoxy)spiro[dioxetane-4,6'-tricyclo[3.3.1.13,7]dec-1-ene]-3-yl]phenyl] dihydrogen phosphate is O=P(O)(O)Oc1cc(C2(OCC(F)(F)F)OOC23C2CC4=CC(C2)CC3C4)ccc1Cl.
What is the InChIKey of [2-chloro-5-[3-(2,2,2-trifluoroethoxy)spiro[dioxetane-4,6'-tricyclo[3.3.1.13,7]dec-1-ene]-3-yl]phenyl] dihydrogen phosphate?
The InChIKey is JEALFKLNUJVKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3O7P/c20-15-2-1-12(8-16(15)28-31(24,25)26)19(27-9-17(21,22)23)18(29-30-19)13-4-10-3-11(6-13)7-14(18)5-10/h1-3,8,10,13-14H,4-7,9H2,(H2,24,25,26).
What are the key properties of [2-chloro-5-[3-(2,2,2-trifluoroethoxy)spiro[dioxetane-4,6'-tricyclo[3.3.1.13,7]dec-1-ene]-3-yl]phenyl] dihydrogen phosphate?
[2-chloro-5-[3-(2,2,2-trifluoroethoxy)spiro[dioxetane-4,6'-tricyclo[3.3.1.13,7]dec-1-ene]-3-yl]phenyl] dihydrogen phosphate has a molecular weight of 482.78 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[3-(2,2,2-trifluoroethoxy)spiro[dioxetane-4,6'-tricyclo[3.3.1.13,7]dec-1-ene]-3-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 166941568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).