sodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate

C18H8F30NaO2P — CID 138394806

IUPACsodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate
SMILESO=P([O-])(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C18H9F30O2P.Na/c19-5(20,7(23,24)9(27,28)11(31,32)12(33,34)14(37,38)16(41,42)18(46,47)48)1-3-51(49,50)4-2-6(21,22)8(25,26)10(29,30)13(35,36)15(39,40)17(43,44)45;/h1-4H2,(H,49,50);/q;+1/p-1
InChIKeyKFVOVNSZTQBGKF-UHFFFAOYSA-M
MW880.16 g/mol
LogP7.16
Rot. Bonds16

About sodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate

sodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate (PubChem CID 138394806) has the molecular formula C18H8F30NaO2P and a molecular weight of 880.16 g/mol. Its IUPAC name is sodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate.

Molecular Properties

Compound Namesodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate
PubChem CID138394806
Molecular FormulaC18H8F30NaO2P
Molecular Weight880.16 g/mol
Exact Mass879.97
IUPAC Namesodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate
SMILESO=P([O-])(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C18H9F30O2P.Na/c19-5(20,7(23,24)9(27,28)11(31,32)12(33,34)14(37,38)16(41,42)18(46,47)48)1-3-51(49,50)4-2-6(21,22)8(25,26)10(29,30)13(35,36)15(39,40)17(43,44)45;/h1-4H2,(H,49,50);/q;+1/p-1
InChIKeyKFVOVNSZTQBGKF-UHFFFAOYSA-M
XLogP7.16
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.16
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate with MolForge

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Related Compounds

phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
CID 172780459
azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
CID 157334633
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate
CID 138394217
(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid
CID 155293680
N,N-diethylethanamine;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
CID 88584535
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid
CID 22630520
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
CID 12596031
sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate
CID 101489240
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-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid
CID 163324485
dilithium;hydrogen phosphate;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane
CID 175326107
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-tetratriacontafluorodocosane
CID 99769054
12,12,13,13,14,14,15,15,15-nonafluoropentadecylphosphonic acid
CID 22630498

Frequently Asked Questions

What is the IUPAC name of sodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate?
The IUPAC name of sodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate (CID 138394806) is sodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate.
What is the SMILES notation for sodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate?
The canonical SMILES for sodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate is O=P([O-])(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate?
The InChIKey is KFVOVNSZTQBGKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H9F30O2P.Na/c19-5(20,7(23,24)9(27,28)11(31,32)12(33,34)14(37,38)16(41,42)18(46,47)48)1-3-51(49,50)4-2-6(21,22)8(25,26)10(29,30)13(35,36)15(39,40)17(43,44)45;/h1-4H2,(H,49,50);/q;+1/p-1.
What are the key properties of sodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate?
sodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate has a molecular weight of 880.16 g/mol, XLogP of 7.16, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate is sourced from PubChem (CID 138394806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).