sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)naphthalene-1-sulfonate

C17H9F12NaO3S — CID 139969525

IUPACsodium 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cccc2c(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cccc12.[Na+]
InChIInChI=1S/C17H10F12O3S.Na/c18-12(19)14(22,23)16(26,27)17(28,29)15(24,25)13(20,21)7-8-3-1-5-10-9(8)4-2-6-11(10)33(30,31)32;/h1-6,12H,7H2,(H,30,31,32);/q;+1/p-1
InChIKeyHXKIOKJSSFEOGT-UHFFFAOYSA-M
MW544.29 g/mol
LogP2.73
Rot. Bonds8

About sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)naphthalene-1-sulfonate

sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)naphthalene-1-sulfonate (PubChem CID 139969525) has the molecular formula C17H9F12NaO3S and a molecular weight of 544.29 g/mol. Its IUPAC name is sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)naphthalene-1-sulfonate
PubChem CID139969525
Molecular FormulaC17H9F12NaO3S
Molecular Weight544.29 g/mol
Exact Mass544.00
IUPAC Namesodium 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1cccc2c(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cccc12.[Na+]
InChIInChI=1S/C17H10F12O3S.Na/c18-12(19)14(22,23)16(26,27)17(28,29)15(24,25)13(20,21)7-8-3-1-5-10-9(8)4-2-6-11(10)33(30,31)32;/h1-6,12H,7H2,(H,30,31,32);/q;+1/p-1
InChIKeyHXKIOKJSSFEOGT-UHFFFAOYSA-M
XLogP2.73
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.29
LogP ≤ 52.73
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

potassium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)naphthalene-1-sulfonate
CID 139969512
sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)naphthalene-2-sulfonate
CID 139970154
3,4-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxysulfonyl)naphthalene-2-sulfonate
CID 158520987
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
5-sulfonaphthalene-1-sulfonate
CID 3517121
2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate
CID 71431241
sodium 4-propylnaphthalene-1-sulfonate
CID 23722881
5-azaniumylnaphthalene-1-sulfonate;hydrate
CID 139060322
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270
potassium 5,6-diethylnaphthalene-1-sulfonate
CID 101322426
sodium;formamide;naphthalene-1-sulfonate
CID 159698402
disodium;5-sulfonatonaphthalene-1-carboxylate
CID 160700903

Frequently Asked Questions

What is the IUPAC name of sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)naphthalene-1-sulfonate?
The IUPAC name of sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)naphthalene-1-sulfonate (CID 139969525) is sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)naphthalene-1-sulfonate.
What is the SMILES notation for sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)naphthalene-1-sulfonate?
The canonical SMILES for sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)naphthalene-1-sulfonate is O=S(=O)([O-])c1cccc2c(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cccc12.[Na+].
What is the InChIKey of sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)naphthalene-1-sulfonate?
The InChIKey is HXKIOKJSSFEOGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H10F12O3S.Na/c18-12(19)14(22,23)16(26,27)17(28,29)15(24,25)13(20,21)7-8-3-1-5-10-9(8)4-2-6-11(10)33(30,31)32;/h1-6,12H,7H2,(H,30,31,32);/q;+1/p-1.
What are the key properties of sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)naphthalene-1-sulfonate?
sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)naphthalene-1-sulfonate has a molecular weight of 544.29 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)naphthalene-1-sulfonate is sourced from PubChem (CID 139969525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).