methyl 4-methylbenzoate tritetrafluoroborate

C9H10B3F12O2-3 — CID 175179502

IUPACmethyl 4-methylbenzoate tritetrafluoroborate
SMILESCOC(=O)c1ccc(C)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C9H10O2.3BF4/c1-7-3-5-8(6-4-7)9(10)11-2;3*2-1(3,4)5/h3-6H,1-2H3;;;/q;3*-1
InChIKeyAGGRYZSVEHJABK-UHFFFAOYSA-N
MW410.59 g/mol
LogP5.68
Rot. Bonds1

About methyl 4-methylbenzoate tritetrafluoroborate

methyl 4-methylbenzoate tritetrafluoroborate (PubChem CID 175179502) has the molecular formula C9H10B3F12O2-3 and a molecular weight of 410.59 g/mol. Its IUPAC name is methyl 4-methylbenzoate tritetrafluoroborate.

Molecular Properties

Compound Namemethyl 4-methylbenzoate tritetrafluoroborate
PubChem CID175179502
Molecular FormulaC9H10B3F12O2-3
Molecular Weight410.59 g/mol
Exact Mass411.08
IUPAC Namemethyl 4-methylbenzoate tritetrafluoroborate
SMILESCOC(=O)c1ccc(C)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C9H10O2.3BF4/c1-7-3-5-8(6-4-7)9(10)11-2;3*2-1(3,4)5/h3-6H,1-2H3;;;/q;3*-1
InChIKeyAGGRYZSVEHJABK-UHFFFAOYSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.59
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methanol;methyl 4-methylbenzoate;toluene
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CID 175211628
N-ethylethanamine;methyl 4-methylbenzoate
CID 18508179
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)benzoate
CID 102198007
N,4-dimethylbenzamide;ethane;methyl 4-methylbenzoate
CID 143418770
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
4-methoxycarbonylbenzenediazonium tetrafluoroborate
CID 11776859
methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
CID 118119644

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylbenzoate tritetrafluoroborate?
The IUPAC name of methyl 4-methylbenzoate tritetrafluoroborate (CID 175179502) is methyl 4-methylbenzoate tritetrafluoroborate.
What is the SMILES notation for methyl 4-methylbenzoate tritetrafluoroborate?
The canonical SMILES for methyl 4-methylbenzoate tritetrafluoroborate is COC(=O)c1ccc(C)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of methyl 4-methylbenzoate tritetrafluoroborate?
The InChIKey is AGGRYZSVEHJABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.3BF4/c1-7-3-5-8(6-4-7)9(10)11-2;3*2-1(3,4)5/h3-6H,1-2H3;;;/q;3*-1.
What are the key properties of methyl 4-methylbenzoate tritetrafluoroborate?
methyl 4-methylbenzoate tritetrafluoroborate has a molecular weight of 410.59 g/mol, XLogP of 5.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylbenzoate tritetrafluoroborate is sourced from PubChem (CID 175179502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).