[2,3-bis(6,6,6-trifluorohexylsulfonyloxy)phenyl] 6,6,6-trifluorohexane-1-sulfonate

C24H33F9O9S3 — CID 150713142

IUPAC[2,3-bis(6,6,6-trifluorohexylsulfonyloxy)phenyl] 6,6,6-trifluorohexane-1-sulfonate
SMILESO=S(=O)(CCCCCC(F)(F)F)Oc1cccc(OS(=O)(=O)CCCCCC(F)(F)F)c1OS(=O)(=O)CCCCCC(F)(F)F
InChIInChI=1S/C24H33F9O9S3/c25-22(26,27)13-4-1-7-16-43(34,35)40-19-11-10-12-20(41-44(36,37)17-8-2-5-14-23(28,29)30)21(19)42-45(38,39)18-9-3-6-15-24(31,32)33/h10-12H,1-9,13-18H2
InChIKeyJOHZORBWJGIOAM-UHFFFAOYSA-N
MW732.70 g/mol
LogP7.18
Rot. Bonds21

About [2,3-bis(6,6,6-trifluorohexylsulfonyloxy)phenyl] 6,6,6-trifluorohexane-1-sulfonate

[2,3-bis(6,6,6-trifluorohexylsulfonyloxy)phenyl] 6,6,6-trifluorohexane-1-sulfonate (PubChem CID 150713142) has the molecular formula C24H33F9O9S3 and a molecular weight of 732.70 g/mol. Its IUPAC name is [2,3-bis(6,6,6-trifluorohexylsulfonyloxy)phenyl] 6,6,6-trifluorohexane-1-sulfonate.

Molecular Properties

Compound Name[2,3-bis(6,6,6-trifluorohexylsulfonyloxy)phenyl] 6,6,6-trifluorohexane-1-sulfonate
PubChem CID150713142
Molecular FormulaC24H33F9O9S3
Molecular Weight732.70 g/mol
Exact Mass732.11
IUPAC Name[2,3-bis(6,6,6-trifluorohexylsulfonyloxy)phenyl] 6,6,6-trifluorohexane-1-sulfonate
SMILESO=S(=O)(CCCCCC(F)(F)F)Oc1cccc(OS(=O)(=O)CCCCCC(F)(F)F)c1OS(=O)(=O)CCCCCC(F)(F)F
InChIInChI=1S/C24H33F9O9S3/c25-22(26,27)13-4-1-7-16-43(34,35)40-19-11-10-12-20(41-44(36,37)17-8-2-5-14-23(28,29)30)21(19)42-45(38,39)18-9-3-6-15-24(31,32)33/h10-12H,1-9,13-18H2
InChIKeyJOHZORBWJGIOAM-UHFFFAOYSA-N
XLogP7.18
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.70
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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 [2,3-bis(6,6,6-trifluorohexylsulfonyloxy)phenyl] 6,6,6-trifluorohexane-1-sulfonate?
The IUPAC name of [2,3-bis(6,6,6-trifluorohexylsulfonyloxy)phenyl] 6,6,6-trifluorohexane-1-sulfonate (CID 150713142) is [2,3-bis(6,6,6-trifluorohexylsulfonyloxy)phenyl] 6,6,6-trifluorohexane-1-sulfonate.
What is the SMILES notation for [2,3-bis(6,6,6-trifluorohexylsulfonyloxy)phenyl] 6,6,6-trifluorohexane-1-sulfonate?
The canonical SMILES for [2,3-bis(6,6,6-trifluorohexylsulfonyloxy)phenyl] 6,6,6-trifluorohexane-1-sulfonate is O=S(=O)(CCCCCC(F)(F)F)Oc1cccc(OS(=O)(=O)CCCCCC(F)(F)F)c1OS(=O)(=O)CCCCCC(F)(F)F.
What is the InChIKey of [2,3-bis(6,6,6-trifluorohexylsulfonyloxy)phenyl] 6,6,6-trifluorohexane-1-sulfonate?
The InChIKey is JOHZORBWJGIOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F9O9S3/c25-22(26,27)13-4-1-7-16-43(34,35)40-19-11-10-12-20(41-44(36,37)17-8-2-5-14-23(28,29)30)21(19)42-45(38,39)18-9-3-6-15-24(31,32)33/h10-12H,1-9,13-18H2.
What are the key properties of [2,3-bis(6,6,6-trifluorohexylsulfonyloxy)phenyl] 6,6,6-trifluorohexane-1-sulfonate?
[2,3-bis(6,6,6-trifluorohexylsulfonyloxy)phenyl] 6,6,6-trifluorohexane-1-sulfonate has a molecular weight of 732.70 g/mol, XLogP of 7.18, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(6,6,6-trifluorohexylsulfonyloxy)phenyl] 6,6,6-trifluorohexane-1-sulfonate is sourced from PubChem (CID 150713142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).