[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] methyl hydrogen phosphate

C20H23ClF3O7P — CID 134409792

IUPAC[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] methyl hydrogen phosphate
SMILESCOP(=O)(O)Oc1cccc(C2(OCC(F)(F)F)OOC23C2CC4CC3CC(Cl)(C4)C2)c1
InChIInChI=1S/C20H23ClF3O7P/c1-27-32(25,26)29-16-4-2-3-13(7-16)20(28-11-18(22,23)24)19(30-31-20)14-5-12-6-15(19)10-17(21,8-12)9-14/h2-4,7,12,14-15H,5-6,8-11H2,1H3,(H,25,26)
InChIKeyPJZNQDCUPPMQFR-UHFFFAOYSA-N
MW498.82 g/mol
LogP5.06
Rot. Bonds6

About [3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] methyl hydrogen phosphate

[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] methyl hydrogen phosphate (PubChem CID 134409792) has the molecular formula C20H23ClF3O7P and a molecular weight of 498.82 g/mol. Its IUPAC name is [3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] methyl hydrogen phosphate
PubChem CID134409792
Molecular FormulaC20H23ClF3O7P
Molecular Weight498.82 g/mol
Exact Mass498.08
IUPAC Name[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] methyl hydrogen phosphate
SMILESCOP(=O)(O)Oc1cccc(C2(OCC(F)(F)F)OOC23C2CC4CC3CC(Cl)(C4)C2)c1
InChIInChI=1S/C20H23ClF3O7P/c1-27-32(25,26)29-16-4-2-3-13(7-16)20(28-11-18(22,23)24)19(30-31-20)14-5-12-6-15(19)10-17(21,8-12)9-14/h2-4,7,12,14-15H,5-6,8-11H2,1H3,(H,25,26)
InChIKeyPJZNQDCUPPMQFR-UHFFFAOYSA-N
XLogP5.06
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.82
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 [3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] methyl hydrogen phosphate?
The IUPAC name of [3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] methyl hydrogen phosphate (CID 134409792) is [3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] methyl hydrogen phosphate.
What is the SMILES notation for [3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] methyl hydrogen phosphate?
The canonical SMILES for [3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] methyl hydrogen phosphate is COP(=O)(O)Oc1cccc(C2(OCC(F)(F)F)OOC23C2CC4CC3CC(Cl)(C4)C2)c1.
What is the InChIKey of [3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] methyl hydrogen phosphate?
The InChIKey is PJZNQDCUPPMQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3O7P/c1-27-32(25,26)29-16-4-2-3-13(7-16)20(28-11-18(22,23)24)19(30-31-20)14-5-12-6-15(19)10-17(21,8-12)9-14/h2-4,7,12,14-15H,5-6,8-11H2,1H3,(H,25,26).
What are the key properties of [3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] methyl hydrogen phosphate?
[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] methyl hydrogen phosphate has a molecular weight of 498.82 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] methyl hydrogen phosphate is sourced from PubChem (CID 134409792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).