calcium;1,4,7,10,13,16-hexaoxacyclooctadecane;bis(trifluoromethanesulfonate);hydrate

C14H26CaF6O13S2 — CID 139159096

IUPACcalcium;1,4,7,10,13,16-hexaoxacyclooctadecane;bis(trifluoromethanesulfonate);hydrate
SMILESC1COCCOCCOCCOCCOCCO1.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ca+2]
InChIInChI=1S/C12H24O6.2CHF3O3S.Ca.H2O/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;2*2-1(3,4)8(5,6)7;;/h1-12H2;2*(H,5,6,7);;1H2/q;;;+2;/p-2
InChIKeyVPWICVCGEHOZFI-UHFFFAOYSA-L
MW620.55 g/mol
LogP-1.00
Rot. Bonds

About calcium;1,4,7,10,13,16-hexaoxacyclooctadecane;bis(trifluoromethanesulfonate);hydrate

calcium;1,4,7,10,13,16-hexaoxacyclooctadecane;bis(trifluoromethanesulfonate);hydrate (PubChem CID 139159096) has the molecular formula C14H26CaF6O13S2 and a molecular weight of 620.55 g/mol. Its IUPAC name is calcium;1,4,7,10,13,16-hexaoxacyclooctadecane;bis(trifluoromethanesulfonate);hydrate.

Molecular Properties

Compound Namecalcium;1,4,7,10,13,16-hexaoxacyclooctadecane;bis(trifluoromethanesulfonate);hydrate
PubChem CID139159096
Molecular FormulaC14H26CaF6O13S2
Molecular Weight620.55 g/mol
Exact Mass620.03
IUPAC Namecalcium;1,4,7,10,13,16-hexaoxacyclooctadecane;bis(trifluoromethanesulfonate);hydrate
SMILESC1COCCOCCOCCOCCOCCO1.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ca+2]
InChIInChI=1S/C12H24O6.2CHF3O3S.Ca.H2O/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;2*2-1(3,4)8(5,6)7;;/h1-12H2;2*(H,5,6,7);;1H2/q;;;+2;/p-2
InChIKeyVPWICVCGEHOZFI-UHFFFAOYSA-L
XLogP-1.00
TPSA201.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.55
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze calcium;1,4,7,10,13,16-hexaoxacyclooctadecane;bis(trifluoromethanesulfonate);hydrate with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-[2-(Trifluoromethylsulfonyloxy)ethoxy]ethoxy]ethyl trifluoromethanesulfonate
CID 10621697
2-[2-[2-[2-(Trifluoromethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl trifluoromethanesulfonate
CID 10647529
2-[2-[2-[2-[2-(Trifluoromethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl trifluoromethanesulfonate
CID 10839160
2-[2-[2-[2-[2-[2-(Trifluoromethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl trifluoromethanesulfonate
CID 10816385
[2-[2-[1,1-Difluoro-2-(trifluoromethylsulfonyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] trifluoromethanesulfonate
CID 44234113
Bis(1,4,7,10,13,16-hexaoxacyclooctadecane);tetrakis(oxygen(2-));tetrakis(trifluoromethanesulfonate);uranium;decahydrate
CID 139057332
CID 158120479
CID 158120479
2-[2-[2-[2-(1,1,2,2,2-Pentafluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 159550100
Bis(1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane);bis(trifluoromethanesulfonic acid);hydrochloride
CID 172725745
2-[2-[2-[2-[2-[2-[2-(Trifluoromethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl trifluoromethanesulfonate
CID 10603491
Bis(1,2-dimethoxyethane);samarium;bis(trifluoromethanesulfonic acid)
CID 11017619
2-[2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy]ethanol;tris(trifluoromethanesulfonic acid);ytterbium
CID 11094038

Frequently Asked Questions

What is the IUPAC name of calcium;1,4,7,10,13,16-hexaoxacyclooctadecane;bis(trifluoromethanesulfonate);hydrate?
The IUPAC name of calcium;1,4,7,10,13,16-hexaoxacyclooctadecane;bis(trifluoromethanesulfonate);hydrate (CID 139159096) is calcium;1,4,7,10,13,16-hexaoxacyclooctadecane;bis(trifluoromethanesulfonate);hydrate.
What is the SMILES notation for calcium;1,4,7,10,13,16-hexaoxacyclooctadecane;bis(trifluoromethanesulfonate);hydrate?
The canonical SMILES for calcium;1,4,7,10,13,16-hexaoxacyclooctadecane;bis(trifluoromethanesulfonate);hydrate is C1COCCOCCOCCOCCOCCO1.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ca+2].
What is the InChIKey of calcium;1,4,7,10,13,16-hexaoxacyclooctadecane;bis(trifluoromethanesulfonate);hydrate?
The InChIKey is VPWICVCGEHOZFI-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H24O6.2CHF3O3S.Ca.H2O/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;2*2-1(3,4)8(5,6)7;;/h1-12H2;2*(H,5,6,7);;1H2/q;;;+2;/p-2.
What are the key properties of calcium;1,4,7,10,13,16-hexaoxacyclooctadecane;bis(trifluoromethanesulfonate);hydrate?
calcium;1,4,7,10,13,16-hexaoxacyclooctadecane;bis(trifluoromethanesulfonate);hydrate has a molecular weight of 620.55 g/mol, XLogP of -1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;1,4,7,10,13,16-hexaoxacyclooctadecane;bis(trifluoromethanesulfonate);hydrate is sourced from PubChem (CID 139159096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).