3,4-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxysulfonyl)naphthalene-2-sulfonate

C22H11F20O9S3- — CID 158520987

IUPAC3,4-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxysulfonyl)naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc2ccccc2c(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C22H12F20O9S3/c23-13(24)17(31,32)21(39,40)19(35,36)15(27,28)6-50-53(46,47)11-9-4-2-1-3-8(9)5-10(52(43,44)45)12(11)54(48,49)51-7-16(29,30)20(37,38)22(41,42)18(33,34)14(25)26/h1-5,13-14H,6-7H2,(H,43,44,45)/p-1
InChIKeyHMFANKXIIBKTOX-UHFFFAOYSA-M
MW895.48 g/mol
LogP6.77
Rot. Bonds17

About 3,4-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxysulfonyl)naphthalene-2-sulfonate

3,4-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxysulfonyl)naphthalene-2-sulfonate (PubChem CID 158520987) has the molecular formula C22H11F20O9S3- and a molecular weight of 895.48 g/mol. Its IUPAC name is 3,4-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxysulfonyl)naphthalene-2-sulfonate.

Molecular Properties

Compound Name3,4-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxysulfonyl)naphthalene-2-sulfonate
PubChem CID158520987
Molecular FormulaC22H11F20O9S3-
Molecular Weight895.48 g/mol
Exact Mass894.93
IUPAC Name3,4-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxysulfonyl)naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc2ccccc2c(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C22H12F20O9S3/c23-13(24)17(31,32)21(39,40)19(35,36)15(27,28)6-50-53(46,47)11-9-4-2-1-3-8(9)5-10(52(43,44)45)12(11)54(48,49)51-7-16(29,30)20(37,38)22(41,42)18(33,34)14(25)26/h1-5,13-14H,6-7H2,(H,43,44,45)/p-1
InChIKeyHMFANKXIIBKTOX-UHFFFAOYSA-M
XLogP6.77
TPSA143.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.48
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-aminobenzene-1,3-disulfonate
CID 15135272
bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-chlorobenzene-1,3-disulfonate
CID 3655481
2,2,3,3,4,4,5,5-octafluoropentyl 4-aminobenzenesulfonate
CID 15066304
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-dodecafluoroheptyl)naphthalene-1-sulfonate
CID 139969525
sodium 5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl)naphthalene-2-sulfonate
CID 139970154
disodium;2-aminonaphthalene-1,3-disulfonate
CID 101310222
calcium 1-prop-1-en-2-yloxysulfonylnaphthalene-2,3-disulfonate
CID 140773270
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate
CID 21209816
tris(naphthalene-1,2-disulfonate);bis(neodymium(3+))
CID 141227115
anthracene-1,2,3-trisulfonate;tris(rubidium(1+))
CID 166518972
disodium;3-tert-butylnaphthalene-1,2-disulfonate
CID 118006346

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxysulfonyl)naphthalene-2-sulfonate?
The IUPAC name of 3,4-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxysulfonyl)naphthalene-2-sulfonate (CID 158520987) is 3,4-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxysulfonyl)naphthalene-2-sulfonate.
What is the SMILES notation for 3,4-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxysulfonyl)naphthalene-2-sulfonate?
The canonical SMILES for 3,4-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxysulfonyl)naphthalene-2-sulfonate is O=S(=O)([O-])c1cc2ccccc2c(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 3,4-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxysulfonyl)naphthalene-2-sulfonate?
The InChIKey is HMFANKXIIBKTOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H12F20O9S3/c23-13(24)17(31,32)21(39,40)19(35,36)15(27,28)6-50-53(46,47)11-9-4-2-1-3-8(9)5-10(52(43,44)45)12(11)54(48,49)51-7-16(29,30)20(37,38)22(41,42)18(33,34)14(25)26/h1-5,13-14H,6-7H2,(H,43,44,45)/p-1.
What are the key properties of 3,4-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxysulfonyl)naphthalene-2-sulfonate?
3,4-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxysulfonyl)naphthalene-2-sulfonate has a molecular weight of 895.48 g/mol, XLogP of 6.77, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxysulfonyl)naphthalene-2-sulfonate is sourced from PubChem (CID 158520987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).