sodium;1,4,7,10,13-pentaoxacyclopentadecane;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane

C13H21F6NaO9S2 — CID 12539716

IUPACsodium;1,4,7,10,13-pentaoxacyclopentadecane;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane
SMILESC1COCCOCCOCCOCCO1.O=S(=O)([CH-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C10H20O5.C3HF6O4S2.Na/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1;4-2(5,6)14(10,11)1-15(12,13)3(7,8)9;/h1-10H2;1H;/q;-1;+1
InChIKeyHEBSUEOOOJDSPG-UHFFFAOYSA-N
MW522.41 g/mol
LogP-1.94
Rot. Bonds2

About sodium;1,4,7,10,13-pentaoxacyclopentadecane;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane

sodium;1,4,7,10,13-pentaoxacyclopentadecane;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane (PubChem CID 12539716) has the molecular formula C13H21F6NaO9S2 and a molecular weight of 522.41 g/mol. Its IUPAC name is sodium;1,4,7,10,13-pentaoxacyclopentadecane;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane.

Molecular Properties

Compound Namesodium;1,4,7,10,13-pentaoxacyclopentadecane;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane
PubChem CID12539716
Molecular FormulaC13H21F6NaO9S2
Molecular Weight522.41 g/mol
Exact Mass522.04
IUPAC Namesodium;1,4,7,10,13-pentaoxacyclopentadecane;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane
SMILESC1COCCOCCOCCOCCO1.O=S(=O)([CH-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C10H20O5.C3HF6O4S2.Na/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1;4-2(5,6)14(10,11)1-15(12,13)3(7,8)9;/h1-10H2;1H;/q;-1;+1
InChIKeyHEBSUEOOOJDSPG-UHFFFAOYSA-N
XLogP-1.94
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.41
LogP ≤ 5-1.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-[2-(2,2,2-Trifluoroethylsulfonyloxy)ethoxy]ethoxy]ethyl 2,2,2-trifluoroethanesulfonate
CID 157933815
CID 158120479
CID 158120479
2-[2-[2-[2-(2,2,2-Trifluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroethanesulfonate
CID 159987816
2-[2-[2-[2-[2-[2-[2-(Trifluoromethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl trifluoromethanesulfonate
CID 10603491

Frequently Asked Questions

What is the IUPAC name of sodium;1,4,7,10,13-pentaoxacyclopentadecane;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane?
The IUPAC name of sodium;1,4,7,10,13-pentaoxacyclopentadecane;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane (CID 12539716) is sodium;1,4,7,10,13-pentaoxacyclopentadecane;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane.
What is the SMILES notation for sodium;1,4,7,10,13-pentaoxacyclopentadecane;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane?
The canonical SMILES for sodium;1,4,7,10,13-pentaoxacyclopentadecane;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane is C1COCCOCCOCCOCCO1.O=S(=O)([CH-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Na+].
What is the InChIKey of sodium;1,4,7,10,13-pentaoxacyclopentadecane;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane?
The InChIKey is HEBSUEOOOJDSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5.C3HF6O4S2.Na/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1;4-2(5,6)14(10,11)1-15(12,13)3(7,8)9;/h1-10H2;1H;/q;-1;+1.
What are the key properties of sodium;1,4,7,10,13-pentaoxacyclopentadecane;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane?
sodium;1,4,7,10,13-pentaoxacyclopentadecane;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane has a molecular weight of 522.41 g/mol, XLogP of -1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,4,7,10,13-pentaoxacyclopentadecane;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane is sourced from PubChem (CID 12539716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).