1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium

C48H55F6NO9S3+2 — CID 87492259

IUPAC1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium
SMILESCC(=O)OC(Oc1ccccc1[S+](c1ccccc1)c1ccccc1OC(OC(C)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1C)C2)C12CC3CC(CC(C3)C1C)C2
InChIInChI=1S/C48H55F6NO9S3/c1-28-36-20-32-18-33(21-36)25-45(28,24-32)43(61-30(3)55(66(57,58)47(49,50)51)67(59,60)48(52,53)54)63-39-14-8-10-16-41(39)65(38-12-6-5-7-13-38)42-17-11-9-15-40(42)64-44(62-31(4)56)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/q+2
InChIKeyUGADBXYZVUVJGS-UHFFFAOYSA-N
MW1000.15 g/mol
LogP10.83
Rot. Bonds13

About 1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium

1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium (PubChem CID 87492259) has the molecular formula C48H55F6NO9S3+2 and a molecular weight of 1000.15 g/mol. Its IUPAC name is 1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium.

Molecular Properties

Compound Name1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium
PubChem CID87492259
Molecular FormulaC48H55F6NO9S3+2
Molecular Weight1000.15 g/mol
Exact Mass999.29
IUPAC Name1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium
SMILESCC(=O)OC(Oc1ccccc1[S+](c1ccccc1)c1ccccc1OC(OC(C)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1C)C2)C12CC3CC(CC(C3)C1C)C2
InChIInChI=1S/C48H55F6NO9S3/c1-28-36-20-32-18-33(21-36)25-45(28,24-32)43(61-30(3)55(66(57,58)47(49,50)51)67(59,60)48(52,53)54)63-39-14-8-10-16-41(39)65(38-12-6-5-7-13-38)42-17-11-9-15-40(42)64-44(62-31(4)56)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/q+2
InChIKeyUGADBXYZVUVJGS-UHFFFAOYSA-N
XLogP10.83
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.15
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium?
The IUPAC name of 1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium (CID 87492259) is 1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium.
What is the SMILES notation for 1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium?
The canonical SMILES for 1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium is CC(=O)OC(Oc1ccccc1[S+](c1ccccc1)c1ccccc1OC(OC(C)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1C)C2)C12CC3CC(CC(C3)C1C)C2.
What is the InChIKey of 1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium?
The InChIKey is UGADBXYZVUVJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55F6NO9S3/c1-28-36-20-32-18-33(21-36)25-45(28,24-32)43(61-30(3)55(66(57,58)47(49,50)51)67(59,60)48(52,53)54)63-39-14-8-10-16-41(39)65(38-12-6-5-7-13-38)42-17-11-9-15-40(42)64-44(62-31(4)56)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/q+2.
What are the key properties of 1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium?
1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium has a molecular weight of 1000.15 g/mol, XLogP of 10.83, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium is sourced from PubChem (CID 87492259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).