[(4-chlorophenyl)-(2-methylphenyl)bismuthanyl] trifluoromethanesulfonate

C14H11BiClF3O3S — CID 16688184

IUPAC[(4-chlorophenyl)-(2-methylphenyl)bismuthanyl] trifluoromethanesulfonate
SMILESCc1ccccc1[Bi](OS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C7H7.C6H4Cl.CHF3O3S.Bi/c1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;/h2-5H,1H3;2-5H;(H,5,6,7);/q;;;+1/p-1
InChIKeyPWOZUTLKMBTDTB-UHFFFAOYSA-M
MW560.73 g/mol
LogP2.62
Rot. Bonds4

About [(4-chlorophenyl)-(2-methylphenyl)bismuthanyl] trifluoromethanesulfonate

[(4-chlorophenyl)-(2-methylphenyl)bismuthanyl] trifluoromethanesulfonate (PubChem CID 16688184) has the molecular formula C14H11BiClF3O3S and a molecular weight of 560.73 g/mol. Its IUPAC name is [(4-chlorophenyl)-(2-methylphenyl)bismuthanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4-chlorophenyl)-(2-methylphenyl)bismuthanyl] trifluoromethanesulfonate
PubChem CID16688184
Molecular FormulaC14H11BiClF3O3S
Molecular Weight560.73 g/mol
Exact Mass559.99
IUPAC Name[(4-chlorophenyl)-(2-methylphenyl)bismuthanyl] trifluoromethanesulfonate
SMILESCc1ccccc1[Bi](OS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C7H7.C6H4Cl.CHF3O3S.Bi/c1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;/h2-5H,1H3;2-5H;(H,5,6,7);/q;;;+1/p-1
InChIKeyPWOZUTLKMBTDTB-UHFFFAOYSA-M
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.73
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate
CID 16688576
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 142667561
[(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate
CID 140525159
2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid
CID 174395609
bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;tetrahydrate
CID 135085502
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
benzene;4-chlorobenzenesulfonic acid
CID 159988924
1-[2-[bromo-(4-chlorophenyl)bismuthanyl]phenyl]ethanone
CID 15192518
2,2,2-trifluoroacetic acid;tris(2-methylphenyl)phosphane
CID 174418794
(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815

Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)-(2-methylphenyl)bismuthanyl] trifluoromethanesulfonate?
The IUPAC name of [(4-chlorophenyl)-(2-methylphenyl)bismuthanyl] trifluoromethanesulfonate (CID 16688184) is [(4-chlorophenyl)-(2-methylphenyl)bismuthanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(4-chlorophenyl)-(2-methylphenyl)bismuthanyl] trifluoromethanesulfonate?
The canonical SMILES for [(4-chlorophenyl)-(2-methylphenyl)bismuthanyl] trifluoromethanesulfonate is Cc1ccccc1[Bi](OS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of [(4-chlorophenyl)-(2-methylphenyl)bismuthanyl] trifluoromethanesulfonate?
The InChIKey is PWOZUTLKMBTDTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7.C6H4Cl.CHF3O3S.Bi/c1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;/h2-5H,1H3;2-5H;(H,5,6,7);/q;;;+1/p-1.
What are the key properties of [(4-chlorophenyl)-(2-methylphenyl)bismuthanyl] trifluoromethanesulfonate?
[(4-chlorophenyl)-(2-methylphenyl)bismuthanyl] trifluoromethanesulfonate has a molecular weight of 560.73 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)-(2-methylphenyl)bismuthanyl] trifluoromethanesulfonate is sourced from PubChem (CID 16688184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).