[[4-[[4-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-λ4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate

C50H55F9O9S2 — CID 87491178

IUPAC[[4-[[4-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-λ4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate
SMILESCC(=O)OC(Oc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccc(OC(OC(C)=O)C34CC5CC(CC(C5)C3C)C4)cc2)cc1)C12CC3CC(CC(C3)C1C)C2
InChIInChI=1S/C50H55F9O9S2/c1-28-36-20-32-18-33(21-36)25-45(28,24-32)43(64-30(3)60)66-38-10-14-41(15-11-38)69(40-8-6-5-7-9-40,68-70(62,63)50(58,59)48(53,54)47(51,52)49(55,56)57)42-16-12-39(13-17-42)67-44(65-31(4)61)46-26-34-19-35(27-46)23-37(22-34)29(46)2/h5-17,28-29,32-37,43-44H,18-27H2,1-4H3
InChIKeyMBJKWVIYQLWXCC-UHFFFAOYSA-N
MW1035.10 g/mol
LogP13.12
Rot. Bonds16

About [[4-[[4-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-λ4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate

[[4-[[4-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-λ4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate (PubChem CID 87491178) has the molecular formula C50H55F9O9S2 and a molecular weight of 1035.10 g/mol. Its IUPAC name is [[4-[[4-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-λ4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate.

Molecular Properties

Compound Name[[4-[[4-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-λ4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate
PubChem CID87491178
Molecular FormulaC50H55F9O9S2
Molecular Weight1035.10 g/mol
Exact Mass1034.31
IUPAC Name[[4-[[4-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-λ4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate
SMILESCC(=O)OC(Oc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccc(OC(OC(C)=O)C34CC5CC(CC(C5)C3C)C4)cc2)cc1)C12CC3CC(CC(C3)C1C)C2
InChIInChI=1S/C50H55F9O9S2/c1-28-36-20-32-18-33(21-36)25-45(28,24-32)43(64-30(3)60)66-38-10-14-41(15-11-38)69(40-8-6-5-7-9-40,68-70(62,63)50(58,59)48(53,54)47(51,52)49(55,56)57)42-16-12-39(13-17-42)67-44(65-31(4)61)46-26-34-19-35(27-46)23-37(22-34)29(46)2/h5-17,28-29,32-37,43-44H,18-27H2,1-4H3
InChIKeyMBJKWVIYQLWXCC-UHFFFAOYSA-N
XLogP13.12
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.10
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[[4-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-λ4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate?
The IUPAC name of [[4-[[4-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-λ4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate (CID 87491178) is [[4-[[4-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-λ4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate.
What is the SMILES notation for [[4-[[4-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-λ4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate?
The canonical SMILES for [[4-[[4-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-λ4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate is CC(=O)OC(Oc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccc(OC(OC(C)=O)C34CC5CC(CC(C5)C3C)C4)cc2)cc1)C12CC3CC(CC(C3)C1C)C2.
What is the InChIKey of [[4-[[4-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-λ4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate?
The InChIKey is MBJKWVIYQLWXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55F9O9S2/c1-28-36-20-32-18-33(21-36)25-45(28,24-32)43(64-30(3)60)66-38-10-14-41(15-11-38)69(40-8-6-5-7-9-40,68-70(62,63)50(58,59)48(53,54)47(51,52)49(55,56)57)42-16-12-39(13-17-42)67-44(65-31(4)61)46-26-34-19-35(27-46)23-37(22-34)29(46)2/h5-17,28-29,32-37,43-44H,18-27H2,1-4H3.
What are the key properties of [[4-[[4-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-λ4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate?
[[4-[[4-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-λ4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate has a molecular weight of 1035.10 g/mol, XLogP of 13.12, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[4-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-λ4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate is sourced from PubChem (CID 87491178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).