[4-[3-(trifluoromethylsulfonyloxy)phenanthren-4-yl]phenanthren-3-yl] trifluoromethanesulfonate

C30H16F6O6S2 — CID 15430168

IUPAC[4-[3-(trifluoromethylsulfonyloxy)phenanthren-4-yl]phenanthren-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccc3ccccc3c2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccc3ccccc3c12)C(F)(F)F
InChIInChI=1S/C30H16F6O6S2/c31-29(32,33)43(37,38)41-23-15-13-19-11-9-17-5-1-3-7-21(17)25(19)27(23)28-24(42-44(39,40)30(34,35)36)16-14-20-12-10-18-6-2-4-8-22(18)26(20)28/h1-16H
InChIKeyIDLPZJQPTYCKTJ-UHFFFAOYSA-N
MW650.57 g/mol
LogP8.42
Rot. Bonds5

About [4-[3-(trifluoromethylsulfonyloxy)phenanthren-4-yl]phenanthren-3-yl] trifluoromethanesulfonate

[4-[3-(trifluoromethylsulfonyloxy)phenanthren-4-yl]phenanthren-3-yl] trifluoromethanesulfonate (PubChem CID 15430168) has the molecular formula C30H16F6O6S2 and a molecular weight of 650.57 g/mol. Its IUPAC name is [4-[3-(trifluoromethylsulfonyloxy)phenanthren-4-yl]phenanthren-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[3-(trifluoromethylsulfonyloxy)phenanthren-4-yl]phenanthren-3-yl] trifluoromethanesulfonate
PubChem CID15430168
Molecular FormulaC30H16F6O6S2
Molecular Weight650.57 g/mol
Exact Mass650.03
IUPAC Name[4-[3-(trifluoromethylsulfonyloxy)phenanthren-4-yl]phenanthren-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccc3ccccc3c2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccc3ccccc3c12)C(F)(F)F
InChIInChI=1S/C30H16F6O6S2/c31-29(32,33)43(37,38)41-23-15-13-19-11-9-17-5-1-3-7-21(17)25(19)27(23)28-24(42-44(39,40)30(34,35)36)16-14-20-12-10-18-6-2-4-8-22(18)26(20)28/h1-16H
InChIKeyIDLPZJQPTYCKTJ-UHFFFAOYSA-N
XLogP8.42
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.57
LogP ≤ 58.42
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 [4-[3-(trifluoromethylsulfonyloxy)phenanthren-4-yl]phenanthren-3-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[3-(trifluoromethylsulfonyloxy)phenanthren-4-yl]phenanthren-3-yl] trifluoromethanesulfonate (CID 15430168) is [4-[3-(trifluoromethylsulfonyloxy)phenanthren-4-yl]phenanthren-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[3-(trifluoromethylsulfonyloxy)phenanthren-4-yl]phenanthren-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[3-(trifluoromethylsulfonyloxy)phenanthren-4-yl]phenanthren-3-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccc3ccccc3c2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccc3ccccc3c12)C(F)(F)F.
What is the InChIKey of [4-[3-(trifluoromethylsulfonyloxy)phenanthren-4-yl]phenanthren-3-yl] trifluoromethanesulfonate?
The InChIKey is IDLPZJQPTYCKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F6O6S2/c31-29(32,33)43(37,38)41-23-15-13-19-11-9-17-5-1-3-7-21(17)25(19)27(23)28-24(42-44(39,40)30(34,35)36)16-14-20-12-10-18-6-2-4-8-22(18)26(20)28/h1-16H.
What are the key properties of [4-[3-(trifluoromethylsulfonyloxy)phenanthren-4-yl]phenanthren-3-yl] trifluoromethanesulfonate?
[4-[3-(trifluoromethylsulfonyloxy)phenanthren-4-yl]phenanthren-3-yl] trifluoromethanesulfonate has a molecular weight of 650.57 g/mol, XLogP of 8.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(trifluoromethylsulfonyloxy)phenanthren-4-yl]phenanthren-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 15430168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).