1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanium

C30H30F10NO6S3+ — CID 87408869

IUPAC1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanium
SMILESCC(OC(Oc1ccccc1Sc1ccccc1)C12CC3CC(CC(C3)C1C)C2)=[N+](S(=O)(=O)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H30F10NO6S3/c1-17-21-13-19-12-20(14-21)16-26(17,15-19)25(47-23-10-6-7-11-24(23)48-22-8-4-3-5-9-22)46-18(2)41(49(42,43)29(37,38)27(31,32)33)50(44,45)30(39,40)28(34,35)36/h3-11,17,19-21,25H,12-16H2,1-2H3/q+1
InChIKeyFACBTCDPGSVLIU-UHFFFAOYSA-N
MW786.75 g/mol
LogP8.42
Rot. Bonds10

About 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanium

1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanium (PubChem CID 87408869) has the molecular formula C30H30F10NO6S3+ and a molecular weight of 786.75 g/mol. Its IUPAC name is 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanium.

Molecular Properties

Compound Name1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanium
PubChem CID87408869
Molecular FormulaC30H30F10NO6S3+
Molecular Weight786.75 g/mol
Exact Mass786.11
IUPAC Name1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanium
SMILESCC(OC(Oc1ccccc1Sc1ccccc1)C12CC3CC(CC(C3)C1C)C2)=[N+](S(=O)(=O)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H30F10NO6S3/c1-17-21-13-19-12-20(14-21)16-26(17,15-19)25(47-23-10-6-7-11-24(23)48-22-8-4-3-5-9-22)46-18(2)41(49(42,43)29(37,38)27(31,32)33)50(44,45)30(39,40)28(34,35)36/h3-11,17,19-21,25H,12-16H2,1-2H3/q+1
InChIKeyFACBTCDPGSVLIU-UHFFFAOYSA-N
XLogP8.42
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.75
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanium?
The IUPAC name of 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanium (CID 87408869) is 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanium.
What is the SMILES notation for 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanium?
The canonical SMILES for 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanium is CC(OC(Oc1ccccc1Sc1ccccc1)C12CC3CC(CC(C3)C1C)C2)=[N+](S(=O)(=O)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanium?
The InChIKey is FACBTCDPGSVLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F10NO6S3/c1-17-21-13-19-12-20(14-21)16-26(17,15-19)25(47-23-10-6-7-11-24(23)48-22-8-4-3-5-9-22)46-18(2)41(49(42,43)29(37,38)27(31,32)33)50(44,45)30(39,40)28(34,35)36/h3-11,17,19-21,25H,12-16H2,1-2H3/q+1.
What are the key properties of 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanium?
1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanium has a molecular weight of 786.75 g/mol, XLogP of 8.42, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanium is sourced from PubChem (CID 87408869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).