bis(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-[1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene]azanium

C32H30F14NO6S3+ — CID 87408902

IUPACbis(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-[1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene]azanium
SMILESCC(OC(Oc1ccccc1Sc1ccccc1)C12CC3CC(CC(C3)C1C)C2)=[N+](S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C32H30F14NO6S3/c1-17-21-13-19-12-20(14-21)16-26(17,15-19)25(53-23-10-6-7-11-24(23)54-22-8-4-3-5-9-22)52-18(2)47(55(48,49)31(43,44)27(33,34)29(37,38)39)56(50,51)32(45,46)28(35,36)30(40,41)42/h3-11,17,19-21,25H,12-16H2,1-2H3/q+1
InChIKeyWRXPGSVYSBDMMF-UHFFFAOYSA-N
MW886.77 g/mol
LogP9.69
Rot. Bonds12

About bis(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-[1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene]azanium

bis(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-[1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene]azanium (PubChem CID 87408902) has the molecular formula C32H30F14NO6S3+ and a molecular weight of 886.77 g/mol. Its IUPAC name is bis(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-[1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene]azanium.

Molecular Properties

Compound Namebis(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-[1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene]azanium
PubChem CID87408902
Molecular FormulaC32H30F14NO6S3+
Molecular Weight886.77 g/mol
Exact Mass886.10
IUPAC Namebis(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-[1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene]azanium
SMILESCC(OC(Oc1ccccc1Sc1ccccc1)C12CC3CC(CC(C3)C1C)C2)=[N+](S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C32H30F14NO6S3/c1-17-21-13-19-12-20(14-21)16-26(17,15-19)25(53-23-10-6-7-11-24(23)54-22-8-4-3-5-9-22)52-18(2)47(55(48,49)31(43,44)27(33,34)29(37,38)39)56(50,51)32(45,46)28(35,36)30(40,41)42/h3-11,17,19-21,25H,12-16H2,1-2H3/q+1
InChIKeyWRXPGSVYSBDMMF-UHFFFAOYSA-N
XLogP9.69
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.77
LogP ≤ 59.69
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 bis(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-[1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene]azanium?
The IUPAC name of bis(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-[1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene]azanium (CID 87408902) is bis(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-[1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene]azanium.
What is the SMILES notation for bis(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-[1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene]azanium?
The canonical SMILES for bis(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-[1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene]azanium is CC(OC(Oc1ccccc1Sc1ccccc1)C12CC3CC(CC(C3)C1C)C2)=[N+](S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-[1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene]azanium?
The InChIKey is WRXPGSVYSBDMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F14NO6S3/c1-17-21-13-19-12-20(14-21)16-26(17,15-19)25(53-23-10-6-7-11-24(23)54-22-8-4-3-5-9-22)52-18(2)47(55(48,49)31(43,44)27(33,34)29(37,38)39)56(50,51)32(45,46)28(35,36)30(40,41)42/h3-11,17,19-21,25H,12-16H2,1-2H3/q+1.
What are the key properties of bis(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-[1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene]azanium?
bis(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-[1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene]azanium has a molecular weight of 886.77 g/mol, XLogP of 9.69, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-[1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene]azanium is sourced from PubChem (CID 87408902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).