1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium

C54H55F18NO9S3+2 — CID 87490791

IUPAC1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
SMILESCC(=O)OC(Oc1ccccc1[S+](c1ccccc1)c1ccccc1OC(OC(C)=[N+](S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C12CC3CC(CC(C3)C1C)C2)C12CC3CC(CC(C3)C1C)C2
InChIInChI=1S/C54H55F18NO9S3/c1-28-36-20-32-18-33(21-36)25-45(28,24-32)43(79-30(3)73(84(75,76)53(69,70)49(59,60)47(55,56)51(63,64)65)85(77,78)54(71,72)50(61,62)48(57,58)52(66,67)68)81-39-14-8-10-16-41(39)83(38-12-6-5-7-13-38)42-17-11-9-15-40(42)82-44(80-31(4)74)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
InChIKeyPQWIQFQITHKLPA-UHFFFAOYSA-N
MW1300.20 g/mol
LogP14.64
Rot. Bonds19

About 1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium

1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium (PubChem CID 87490791) has the molecular formula C54H55F18NO9S3+2 and a molecular weight of 1300.20 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(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium.

Molecular Properties

Compound Name1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
PubChem CID87490791
Molecular FormulaC54H55F18NO9S3+2
Molecular Weight1300.20 g/mol
Exact Mass1299.27
IUPAC Name1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
SMILESCC(=O)OC(Oc1ccccc1[S+](c1ccccc1)c1ccccc1OC(OC(C)=[N+](S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C12CC3CC(CC(C3)C1C)C2)C12CC3CC(CC(C3)C1C)C2
InChIInChI=1S/C54H55F18NO9S3/c1-28-36-20-32-18-33(21-36)25-45(28,24-32)43(79-30(3)73(84(75,76)53(69,70)49(59,60)47(55,56)51(63,64)65)85(77,78)54(71,72)50(61,62)48(57,58)52(66,67)68)81-39-14-8-10-16-41(39)83(38-12-6-5-7-13-38)42-17-11-9-15-40(42)82-44(80-31(4)74)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
InChIKeyPQWIQFQITHKLPA-UHFFFAOYSA-N
XLogP14.64
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001300.20
LogP ≤ 514.64
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium?
The IUPAC name of 1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium (CID 87490791) is 1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)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(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium?
The canonical SMILES for 1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium is CC(=O)OC(Oc1ccccc1[S+](c1ccccc1)c1ccccc1OC(OC(C)=[N+](S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)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(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium?
The InChIKey is PQWIQFQITHKLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55F18NO9S3/c1-28-36-20-32-18-33(21-36)25-45(28,24-32)43(79-30(3)73(84(75,76)53(69,70)49(59,60)47(55,56)51(63,64)65)85(77,78)54(71,72)50(61,62)48(57,58)52(66,67)68)81-39-14-8-10-16-41(39)83(38-12-6-5-7-13-38)42-17-11-9-15-40(42)82-44(80-31(4)74)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(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium?
1-[[2-[[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium has a molecular weight of 1300.20 g/mol, XLogP of 14.64, 19 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(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium is sourced from PubChem (CID 87490791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).