[2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate

C30H16F6O6S2 — CID 11995483

IUPAC[2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1ccc2ccc3ccc(-c4ccccc4OS(=O)(=O)C(F)(F)F)c4ccc1c2c34)C(F)(F)F
InChIInChI=1S/C30H16F6O6S2/c31-29(32,33)43(37,38)41-25-7-3-1-5-21(25)19-13-11-17-9-10-18-12-14-20(24-16-15-23(19)27(17)28(18)24)22-6-2-4-8-26(22)42-44(39,40)30(34,35)36/h1-16H
InChIKeyAABXXIRSATYHMI-UHFFFAOYSA-N
MW650.57 g/mol
LogP8.37
Rot. Bonds6

About [2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate

[2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate (PubChem CID 11995483) has the molecular formula C30H16F6O6S2 and a molecular weight of 650.57 g/mol. Its IUPAC name is [2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate
PubChem CID11995483
Molecular FormulaC30H16F6O6S2
Molecular Weight650.57 g/mol
Exact Mass650.03
IUPAC Name[2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1ccc2ccc3ccc(-c4ccccc4OS(=O)(=O)C(F)(F)F)c4ccc1c2c34)C(F)(F)F
InChIInChI=1S/C30H16F6O6S2/c31-29(32,33)43(37,38)41-25-7-3-1-5-21(25)19-13-11-17-9-10-18-12-14-20(24-16-15-23(19)27(17)28(18)24)22-6-2-4-8-26(22)42-44(39,40)30(34,35)36/h1-16H
InChIKeyAABXXIRSATYHMI-UHFFFAOYSA-N
XLogP8.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.57
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate (CID 11995483) is [2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccccc1-c1ccc2ccc3ccc(-c4ccccc4OS(=O)(=O)C(F)(F)F)c4ccc1c2c34)C(F)(F)F.
What is the InChIKey of [2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is AABXXIRSATYHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F6O6S2/c31-29(32,33)43(37,38)41-25-7-3-1-5-21(25)19-13-11-17-9-10-18-12-14-20(24-16-15-23(19)27(17)28(18)24)22-6-2-4-8-26(22)42-44(39,40)30(34,35)36/h1-16H.
What are the key properties of [2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate?
[2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 650.57 g/mol, XLogP of 8.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11995483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).