sodium 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)acetate

C8H2F13NaO3 — CID 23707431

IUPACsodium 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)acetate
SMILESO=C([O-])COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C8H3F13O3.Na/c9-3(10,5(13,14)7(17,18)19)4(11,12)6(15,16)8(20,21)24-1-2(22)23;/h1H2,(H,22,23);/q;+1/p-1
InChIKeyYEXGCKZEKKIRIB-UHFFFAOYSA-M
MW416.07 g/mol
LogP-0.55
Rot. Bonds7

About sodium 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)acetate

sodium 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)acetate (PubChem CID 23707431) has the molecular formula C8H2F13NaO3 and a molecular weight of 416.07 g/mol. Its IUPAC name is sodium 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)acetate.

Molecular Properties

Compound Namesodium 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)acetate
PubChem CID23707431
Molecular FormulaC8H2F13NaO3
Molecular Weight416.07 g/mol
Exact Mass415.97
IUPAC Namesodium 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)acetate
SMILESO=C([O-])COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C8H3F13O3.Na/c9-3(10,5(13,14)7(17,18)19)4(11,12)6(15,16)8(20,21)24-1-2(22)23;/h1H2,(H,22,23);/q;+1/p-1
InChIKeyYEXGCKZEKKIRIB-UHFFFAOYSA-M
XLogP-0.55
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.07
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)acetate with MolForge

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Related Compounds

1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane
CID 91447807
1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
CID 87277022
bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate
CID 162538080
potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate
CID 23685990
sodium 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(1,1,2,2,2-pentafluoroethyl)hexanoate
CID 138396485
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 3764764
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 22174013
1-but-2-enoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane
CID 87792375
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate
CID 178076325
azanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propanoate
CID 138396479
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl 2,2,2-trifluoroacetate
CID 11039479
disodium;ethanol;ethyl 2-(trifluoromethoxy)acetate;2-(trifluoromethoxy)acetate;hydroxide
CID 160631188

Frequently Asked Questions

What is the IUPAC name of sodium 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)acetate?
The IUPAC name of sodium 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)acetate (CID 23707431) is sodium 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)acetate.
What is the SMILES notation for sodium 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)acetate?
The canonical SMILES for sodium 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)acetate is O=C([O-])COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)acetate?
The InChIKey is YEXGCKZEKKIRIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H3F13O3.Na/c9-3(10,5(13,14)7(17,18)19)4(11,12)6(15,16)8(20,21)24-1-2(22)23;/h1H2,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)acetate?
sodium 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)acetate has a molecular weight of 416.07 g/mol, XLogP of -0.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)acetate is sourced from PubChem (CID 23707431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).