benzo[k]phenanthridin-3-yl trifluoromethanesulfonate

C18H10F3NO3S — CID 91580977

IUPACbenzo[k]phenanthridin-3-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)ncc1ccc3ccccc3c12)C(F)(F)F
InChIInChI=1S/C18H10F3NO3S/c19-18(20,21)26(23,24)25-13-7-8-15-16(9-13)22-10-12-6-5-11-3-1-2-4-14(11)17(12)15/h1-10H
InChIKeyIWMKDXGRKOSTLJ-UHFFFAOYSA-N
MW377.34 g/mol
LogP4.77
Rot. Bonds2

About benzo[k]phenanthridin-3-yl trifluoromethanesulfonate

benzo[k]phenanthridin-3-yl trifluoromethanesulfonate (PubChem CID 91580977) has the molecular formula C18H10F3NO3S and a molecular weight of 377.34 g/mol. Its IUPAC name is benzo[k]phenanthridin-3-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzo[k]phenanthridin-3-yl trifluoromethanesulfonate
PubChem CID91580977
Molecular FormulaC18H10F3NO3S
Molecular Weight377.34 g/mol
Exact Mass377.03
IUPAC Namebenzo[k]phenanthridin-3-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)ncc1ccc3ccccc3c12)C(F)(F)F
InChIInChI=1S/C18H10F3NO3S/c19-18(20,21)26(23,24)25-13-7-8-15-16(9-13)22-10-12-6-5-11-3-1-2-4-14(11)17(12)15/h1-10H
InChIKeyIWMKDXGRKOSTLJ-UHFFFAOYSA-N
XLogP4.77
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 54.77
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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Related Compounds

CU-CPT9b
CID 135567366
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CID 135783365
3-(4-Hydroxyphenyl)quinolin-7-ol
CID 135914665
imino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-lambda6-sulfane
CID 166561950
imino-[7-(7-methoxyquinolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-methyl-oxo-lambda6-sulfane
CID 166561991
7-methoxy-4-(2-(S-methylsulfonimidoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)quinoline
CID 166562020
8-Naphthalen-1-ylquinolin-7-ol
CID 137303028
1-(Isoquinolin-1-yl)-2-naphthol trifluoromethanesulfonate
CID 11079942
5-Quinolyl trifluoromethanesulfonate
CID 11471403
Quinolin-7-yl trifluoromethanesulfonate
CID 59296115
3-Phenanthridinol
CID 135484224
(9-Ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate
CID 90973825

Frequently Asked Questions

What is the IUPAC name of benzo[k]phenanthridin-3-yl trifluoromethanesulfonate?
The IUPAC name of benzo[k]phenanthridin-3-yl trifluoromethanesulfonate (CID 91580977) is benzo[k]phenanthridin-3-yl trifluoromethanesulfonate.
What is the SMILES notation for benzo[k]phenanthridin-3-yl trifluoromethanesulfonate?
The canonical SMILES for benzo[k]phenanthridin-3-yl trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)ncc1ccc3ccccc3c12)C(F)(F)F.
What is the InChIKey of benzo[k]phenanthridin-3-yl trifluoromethanesulfonate?
The InChIKey is IWMKDXGRKOSTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3NO3S/c19-18(20,21)26(23,24)25-13-7-8-15-16(9-13)22-10-12-6-5-11-3-1-2-4-14(11)17(12)15/h1-10H.
What are the key properties of benzo[k]phenanthridin-3-yl trifluoromethanesulfonate?
benzo[k]phenanthridin-3-yl trifluoromethanesulfonate has a molecular weight of 377.34 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[k]phenanthridin-3-yl trifluoromethanesulfonate is sourced from PubChem (CID 91580977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).