bis(1,4,7,10,13,16-hexaoxacyclooctadecane);tetrakis(oxygen(2-));tetrakis(trifluoromethanesulfonate);uranium;decahydrate

C28H68F12O38S4U2-12 — CID 139057332

IUPACbis(1,4,7,10,13,16-hexaoxacyclooctadecane);tetrakis(oxygen(2-));tetrakis(trifluoromethanesulfonate);uranium;decahydrate
SMILESC1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[O-2].[O-2].[O-2].[O-2].[U].[U]
InChIInChI=1S/2C12H24O6.4CHF3O3S.10H2O.4O.2U/c2*1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;4*2-1(3,4)8(5,6)7;;;;;;;;;;;;;;;;/h2*1-12H2;4*(H,5,6,7);10*1H2;;;;;;/q;;;;;;;;;;;;;;;;4*-2;;/p-4
InChIKeyFSPNRYDLXFDPJI-UHFFFAOYSA-J
MW1845.12 g/mol
LogP-8.32
Rot. Bonds

About bis(1,4,7,10,13,16-hexaoxacyclooctadecane);tetrakis(oxygen(2-));tetrakis(trifluoromethanesulfonate);uranium;decahydrate

bis(1,4,7,10,13,16-hexaoxacyclooctadecane);tetrakis(oxygen(2-));tetrakis(trifluoromethanesulfonate);uranium;decahydrate (PubChem CID 139057332) has the molecular formula C28H68F12O38S4U2-12 and a molecular weight of 1845.12 g/mol. Its IUPAC name is bis(1,4,7,10,13,16-hexaoxacyclooctadecane);tetrakis(oxygen(2-));tetrakis(trifluoromethanesulfonate);uranium;decahydrate.

Molecular Properties

Compound Namebis(1,4,7,10,13,16-hexaoxacyclooctadecane);tetrakis(oxygen(2-));tetrakis(trifluoromethanesulfonate);uranium;decahydrate
PubChem CID139057332
Molecular FormulaC28H68F12O38S4U2-12
Molecular Weight1845.12 g/mol
Exact Mass1844.32
IUPAC Namebis(1,4,7,10,13,16-hexaoxacyclooctadecane);tetrakis(oxygen(2-));tetrakis(trifluoromethanesulfonate);uranium;decahydrate
SMILESC1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[O-2].[O-2].[O-2].[O-2].[U].[U]
InChIInChI=1S/2C12H24O6.4CHF3O3S.10H2O.4O.2U/c2*1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;4*2-1(3,4)8(5,6)7;;;;;;;;;;;;;;;;/h2*1-12H2;4*(H,5,6,7);10*1H2;;;;;;/q;;;;;;;;;;;;;;;;4*-2;;/p-4
InChIKeyFSPNRYDLXFDPJI-UHFFFAOYSA-J
XLogP-8.32
TPSA768.56 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001845.12
LogP ≤ 5-8.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1,4,7,10,13,16-hexaoxacyclooctadecane);tetrakis(oxygen(2-));tetrakis(trifluoromethanesulfonate);uranium;decahydrate?
The IUPAC name of bis(1,4,7,10,13,16-hexaoxacyclooctadecane);tetrakis(oxygen(2-));tetrakis(trifluoromethanesulfonate);uranium;decahydrate (CID 139057332) is bis(1,4,7,10,13,16-hexaoxacyclooctadecane);tetrakis(oxygen(2-));tetrakis(trifluoromethanesulfonate);uranium;decahydrate.
What is the SMILES notation for bis(1,4,7,10,13,16-hexaoxacyclooctadecane);tetrakis(oxygen(2-));tetrakis(trifluoromethanesulfonate);uranium;decahydrate?
The canonical SMILES for bis(1,4,7,10,13,16-hexaoxacyclooctadecane);tetrakis(oxygen(2-));tetrakis(trifluoromethanesulfonate);uranium;decahydrate is C1COCCOCCOCCOCCOCCO1.C1COCCOCCOCCOCCOCCO1.O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[O-2].[O-2].[O-2].[O-2].[U].[U].
What is the InChIKey of bis(1,4,7,10,13,16-hexaoxacyclooctadecane);tetrakis(oxygen(2-));tetrakis(trifluoromethanesulfonate);uranium;decahydrate?
The InChIKey is FSPNRYDLXFDPJI-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H24O6.4CHF3O3S.10H2O.4O.2U/c2*1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;4*2-1(3,4)8(5,6)7;;;;;;;;;;;;;;;;/h2*1-12H2;4*(H,5,6,7);10*1H2;;;;;;/q;;;;;;;;;;;;;;;;4*-2;;/p-4.
What are the key properties of bis(1,4,7,10,13,16-hexaoxacyclooctadecane);tetrakis(oxygen(2-));tetrakis(trifluoromethanesulfonate);uranium;decahydrate?
bis(1,4,7,10,13,16-hexaoxacyclooctadecane);tetrakis(oxygen(2-));tetrakis(trifluoromethanesulfonate);uranium;decahydrate has a molecular weight of 1845.12 g/mol, XLogP of -8.32, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4,7,10,13,16-hexaoxacyclooctadecane);tetrakis(oxygen(2-));tetrakis(trifluoromethanesulfonate);uranium;decahydrate is sourced from PubChem (CID 139057332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).