[3,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate

C24H15F27O9S3 — CID 21102716

IUPAC[3,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
SMILESO=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Oc1ccc(OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C24H15F27O9S3/c25-13(26,16(31,32)19(37,38)22(43,44)45)3-6-61(52,53)58-10-1-2-11(59-62(54,55)7-4-14(27,28)17(33,34)20(39,40)23(46,47)48)12(9-10)60-63(56,57)8-5-15(29,30)18(35,36)21(41,42)24(49,50)51/h1-2,9H,3-8H2
InChIKeyVNHPJSYPAKWJJC-UHFFFAOYSA-N
MW1056.52 g/mol
LogP9.39
Rot. Bonds21

About [3,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate

[3,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate (PubChem CID 21102716) has the molecular formula C24H15F27O9S3 and a molecular weight of 1056.52 g/mol. Its IUPAC name is [3,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate.

Molecular Properties

Compound Name[3,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
PubChem CID21102716
Molecular FormulaC24H15F27O9S3
Molecular Weight1056.52 g/mol
Exact Mass1055.94
IUPAC Name[3,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
SMILESO=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Oc1ccc(OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C24H15F27O9S3/c25-13(26,16(31,32)19(37,38)22(43,44)45)3-6-61(52,53)58-10-1-2-11(59-62(54,55)7-4-14(27,28)17(33,34)20(39,40)23(46,47)48)12(9-10)60-63(56,57)8-5-15(29,30)18(35,36)21(41,42)24(49,50)51/h1-2,9H,3-8H2
InChIKeyVNHPJSYPAKWJJC-UHFFFAOYSA-N
XLogP9.39
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.52
LogP ≤ 59.39
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'}

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Frequently Asked Questions

What is the IUPAC name of [3,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
The IUPAC name of [3,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate (CID 21102716) is [3,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate.
What is the SMILES notation for [3,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
The canonical SMILES for [3,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate is O=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Oc1ccc(OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of [3,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
The InChIKey is VNHPJSYPAKWJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F27O9S3/c25-13(26,16(31,32)19(37,38)22(43,44)45)3-6-61(52,53)58-10-1-2-11(59-62(54,55)7-4-14(27,28)17(33,34)20(39,40)23(46,47)48)12(9-10)60-63(56,57)8-5-15(29,30)18(35,36)21(41,42)24(49,50)51/h1-2,9H,3-8H2.
What are the key properties of [3,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
[3,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate has a molecular weight of 1056.52 g/mol, XLogP of 9.39, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate is sourced from PubChem (CID 21102716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).