benzo[h]quinolin-10-yl trifluoromethanesulfonate

C14H8F3NO3S — CID 58323735

IUPACbenzo[h]quinolin-10-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2ccc3cccnc3c12)C(F)(F)F
InChIInChI=1S/C14H8F3NO3S/c15-14(16,17)22(19,20)21-11-5-1-3-9-6-7-10-4-2-8-18-13(10)12(9)11/h1-8H
InChIKeyACTDMNZNLUURFG-UHFFFAOYSA-N
MW327.28 g/mol
LogP3.62
Rot. Bonds2

About benzo[h]quinolin-10-yl trifluoromethanesulfonate

benzo[h]quinolin-10-yl trifluoromethanesulfonate (PubChem CID 58323735) has the molecular formula C14H8F3NO3S and a molecular weight of 327.28 g/mol. Its IUPAC name is benzo[h]quinolin-10-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzo[h]quinolin-10-yl trifluoromethanesulfonate
PubChem CID58323735
Molecular FormulaC14H8F3NO3S
Molecular Weight327.28 g/mol
Exact Mass327.02
IUPAC Namebenzo[h]quinolin-10-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2ccc3cccnc3c12)C(F)(F)F
InChIInChI=1S/C14H8F3NO3S/c15-14(16,17)22(19,20)21-11-5-1-3-9-6-7-10-4-2-8-18-13(10)12(9)11/h1-8H
InChIKeyACTDMNZNLUURFG-UHFFFAOYSA-N
XLogP3.62
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 benzo[h]quinolin-10-yl trifluoromethanesulfonate?
The IUPAC name of benzo[h]quinolin-10-yl trifluoromethanesulfonate (CID 58323735) is benzo[h]quinolin-10-yl trifluoromethanesulfonate.
What is the SMILES notation for benzo[h]quinolin-10-yl trifluoromethanesulfonate?
The canonical SMILES for benzo[h]quinolin-10-yl trifluoromethanesulfonate is O=S(=O)(Oc1cccc2ccc3cccnc3c12)C(F)(F)F.
What is the InChIKey of benzo[h]quinolin-10-yl trifluoromethanesulfonate?
The InChIKey is ACTDMNZNLUURFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO3S/c15-14(16,17)22(19,20)21-11-5-1-3-9-6-7-10-4-2-8-18-13(10)12(9)11/h1-8H.
What are the key properties of benzo[h]quinolin-10-yl trifluoromethanesulfonate?
benzo[h]quinolin-10-yl trifluoromethanesulfonate has a molecular weight of 327.28 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[h]quinolin-10-yl trifluoromethanesulfonate is sourced from PubChem (CID 58323735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).