sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate

C10H2F19NaO3S — CID 141491959

IUPACsodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate
SMILESO=S(=O)([O-])CC(F)(F)C(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/C10H3F19O3S.Na/c11-2(12,1-33(30,31)32)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29;/h1H2,(H,30,31,32);/q;+1/p-1
InChIKeySVVFSOCYYHNAPZ-UHFFFAOYSA-M
MW586.14 g/mol
LogP2.18
Rot. Bonds9

About sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate

sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate (PubChem CID 141491959) has the molecular formula C10H2F19NaO3S and a molecular weight of 586.14 g/mol. Its IUPAC name is sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate.

Molecular Properties

Compound Namesodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate
PubChem CID141491959
Molecular FormulaC10H2F19NaO3S
Molecular Weight586.14 g/mol
Exact Mass585.93
IUPAC Namesodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate
SMILESO=S(=O)([O-])CC(F)(F)C(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/C10H3F19O3S.Na/c11-2(12,1-33(30,31)32)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29;/h1H2,(H,30,31,32);/q;+1/p-1
InChIKeySVVFSOCYYHNAPZ-UHFFFAOYSA-M
XLogP2.18
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.14
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate
CID 141492304
potassium 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate
CID 141492237
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid
CID 18945752
potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
CID 162396533
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23671708
sodium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro(113C)hexane-1-sulfonate
CID 169446237
cesium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87123612
potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl sulfate
CID 71750811
azanium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl sulfate
CID 138395093
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoroheptadecane-1-sulfonate
CID 23533140
sulfanium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22023912
3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate
CID 59445695

Frequently Asked Questions

What is the IUPAC name of sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate?
The IUPAC name of sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate (CID 141491959) is sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate.
What is the SMILES notation for sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate?
The canonical SMILES for sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate is O=S(=O)([O-])CC(F)(F)C(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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate?
The InChIKey is SVVFSOCYYHNAPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H3F19O3S.Na/c11-2(12,1-33(30,31)32)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29;/h1H2,(H,30,31,32);/q;+1/p-1.
What are the key properties of sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate?
sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate has a molecular weight of 586.14 g/mol, XLogP of 2.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate is sourced from PubChem (CID 141491959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).