[3-[3'-(4-fluorophenyl)sulfanylspiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] 2,2-dimethylpropanoate

C28H31FO4S — CID 15327848

IUPAC[3-[3'-(4-fluorophenyl)sulfanylspiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cccc(C2(Sc3ccc(F)cc3)OOC23C2CC4CC(C2)CC3C4)c1
InChIInChI=1S/C28H31FO4S/c1-26(2,3)25(30)31-23-6-4-5-19(16-23)28(34-24-9-7-22(29)8-10-24)27(32-33-28)20-12-17-11-18(14-20)15-21(27)13-17/h4-10,16-18,20-21H,11-15H2,1-3H3
InChIKeyYLUSFCVMEZMMBK-UHFFFAOYSA-N
MW482.62 g/mol
LogP6.88
Rot. Bonds4

About [3-[3'-(4-fluorophenyl)sulfanylspiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] 2,2-dimethylpropanoate

[3-[3'-(4-fluorophenyl)sulfanylspiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] 2,2-dimethylpropanoate (PubChem CID 15327848) has the molecular formula C28H31FO4S and a molecular weight of 482.62 g/mol. Its IUPAC name is [3-[3'-(4-fluorophenyl)sulfanylspiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[3'-(4-fluorophenyl)sulfanylspiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] 2,2-dimethylpropanoate
PubChem CID15327848
Molecular FormulaC28H31FO4S
Molecular Weight482.62 g/mol
Exact Mass482.19
IUPAC Name[3-[3'-(4-fluorophenyl)sulfanylspiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cccc(C2(Sc3ccc(F)cc3)OOC23C2CC4CC(C2)CC3C4)c1
InChIInChI=1S/C28H31FO4S/c1-26(2,3)25(30)31-23-6-4-5-19(16-23)28(34-24-9-7-22(29)8-10-24)27(32-33-28)20-12-17-11-18(14-20)15-21(27)13-17/h4-10,16-18,20-21H,11-15H2,1-3H3
InChIKeyYLUSFCVMEZMMBK-UHFFFAOYSA-N
XLogP6.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3'-(4-fluorophenyl)sulfanylspiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[3'-(4-fluorophenyl)sulfanylspiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] 2,2-dimethylpropanoate (CID 15327848) is [3-[3'-(4-fluorophenyl)sulfanylspiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[3'-(4-fluorophenyl)sulfanylspiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[3'-(4-fluorophenyl)sulfanylspiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cccc(C2(Sc3ccc(F)cc3)OOC23C2CC4CC(C2)CC3C4)c1.
What is the InChIKey of [3-[3'-(4-fluorophenyl)sulfanylspiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is YLUSFCVMEZMMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FO4S/c1-26(2,3)25(30)31-23-6-4-5-19(16-23)28(34-24-9-7-22(29)8-10-24)27(32-33-28)20-12-17-11-18(14-20)15-21(27)13-17/h4-10,16-18,20-21H,11-15H2,1-3H3.
What are the key properties of [3-[3'-(4-fluorophenyl)sulfanylspiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] 2,2-dimethylpropanoate?
[3-[3'-(4-fluorophenyl)sulfanylspiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 482.62 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3'-(4-fluorophenyl)sulfanylspiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 15327848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).