[3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)phenyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate

C15H9F15O9S3 — CID 21102714

IUPAC[3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)phenyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)F)Oc1ccc(OS(=O)(=O)CC(F)(F)C(F)(F)F)c(OS(=O)(=O)CC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H9F15O9S3/c16-10(17,13(22,23)24)4-40(31,32)37-7-1-2-8(38-41(33,34)5-11(18,19)14(25,26)27)9(3-7)39-42(35,36)6-12(20,21)15(28,29)30/h1-3H,4-6H2
InChIKeyCSBJOWRIQIASLO-UHFFFAOYSA-N
MW714.40 g/mol
LogP4.41
Rot. Bonds12

About [3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)phenyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate

[3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)phenyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 21102714) has the molecular formula C15H9F15O9S3 and a molecular weight of 714.40 g/mol. Its IUPAC name is [3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)phenyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name[3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)phenyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID21102714
Molecular FormulaC15H9F15O9S3
Molecular Weight714.40 g/mol
Exact Mass713.92
IUPAC Name[3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)phenyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)F)Oc1ccc(OS(=O)(=O)CC(F)(F)C(F)(F)F)c(OS(=O)(=O)CC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H9F15O9S3/c16-10(17,13(22,23)24)4-40(31,32)37-7-1-2-8(38-41(33,34)5-11(18,19)14(25,26)27)9(3-7)39-42(35,36)6-12(20,21)15(28,29)30/h1-3H,4-6H2
InChIKeyCSBJOWRIQIASLO-UHFFFAOYSA-N
XLogP4.41
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.40
LogP ≤ 54.41
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(2,2,3,3,3-pentafluoropropylsulfonyloxy)phenyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The IUPAC name of [3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)phenyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate (CID 21102714) is [3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)phenyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for [3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)phenyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for [3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)phenyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate is O=S(=O)(CC(F)(F)C(F)(F)F)Oc1ccc(OS(=O)(=O)CC(F)(F)C(F)(F)F)c(OS(=O)(=O)CC(F)(F)C(F)(F)F)c1.
What is the InChIKey of [3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)phenyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The InChIKey is CSBJOWRIQIASLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F15O9S3/c16-10(17,13(22,23)24)4-40(31,32)37-7-1-2-8(38-41(33,34)5-11(18,19)14(25,26)27)9(3-7)39-42(35,36)6-12(20,21)15(28,29)30/h1-3H,4-6H2.
What are the key properties of [3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)phenyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate?
[3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)phenyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 714.40 g/mol, XLogP of 4.41, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)phenyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 21102714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).