[3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate

C18H9F21O9S3 — CID 21102715

IUPAC[3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)Oc1ccc(OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)c(OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C18H9F21O9S3/c19-10(20,13(25,26)16(31,32)33)4-49(40,41)46-7-1-2-8(47-50(42,43)5-11(21,22)14(27,28)17(34,35)36)9(3-7)48-51(44,45)6-12(23,24)15(29,30)18(37,38)39/h1-3H,4-6H2
InChIKeyCBLHPOVYEPYBTM-UHFFFAOYSA-N
MW864.42 g/mol
LogP6.31
Rot. Bonds15

About [3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate

[3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (PubChem CID 21102715) has the molecular formula C18H9F21O9S3 and a molecular weight of 864.42 g/mol. Its IUPAC name is [3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
PubChem CID21102715
Molecular FormulaC18H9F21O9S3
Molecular Weight864.42 g/mol
Exact Mass863.91
IUPAC Name[3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)Oc1ccc(OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)c(OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C18H9F21O9S3/c19-10(20,13(25,26)16(31,32)33)4-49(40,41)46-7-1-2-8(47-50(42,43)5-11(21,22)14(27,28)17(34,35)36)9(3-7)48-51(44,45)6-12(23,24)15(29,30)18(37,38)39/h1-3H,4-6H2
InChIKeyCBLHPOVYEPYBTM-UHFFFAOYSA-N
XLogP6.31
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.42
LogP ≤ 56.31
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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Related Compounds

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[3,4-Bis(1,1,1-trifluoropropan-2-ylsulfonyloxy)phenyl] 1,1,1-trifluoropropane-2-sulfonate
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[3,4-Bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)phenyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate
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[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
[3,4-Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
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Frequently Asked Questions

What is the IUPAC name of [3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The IUPAC name of [3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (CID 21102715) is [3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.
What is the SMILES notation for [3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The canonical SMILES for [3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is O=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)Oc1ccc(OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)c(OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of [3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The InChIKey is CBLHPOVYEPYBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F21O9S3/c19-10(20,13(25,26)16(31,32)33)4-49(40,41)46-7-1-2-8(47-50(42,43)5-11(21,22)14(27,28)17(34,35)36)9(3-7)48-51(44,45)6-12(23,24)15(29,30)18(37,38)39/h1-3H,4-6H2.
What are the key properties of [3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
[3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate has a molecular weight of 864.42 g/mol, XLogP of 6.31, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is sourced from PubChem (CID 21102715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).