2-carboxy-3-fluorophenolate;2-carboxy-5-methyl-3-(trifluoromethyl)phenolate;4-fluorobenzoate;tris(triphenylsulfanium)

C77H59F5O8S3 — CID 160700144

IUPAC2-carboxy-3-fluorophenolate;2-carboxy-5-methyl-3-(trifluoromethyl)phenolate;4-fluorobenzoate;tris(triphenylsulfanium)
SMILESCc1cc([O-])c(C(=O)O)c(C(F)(F)F)c1.O=C(O)c1c([O-])cccc1F.O=C([O-])c1ccc(F)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C9H7F3O3.C7H5FO3.C7H5FO2/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-2-5(9(10,11)12)7(8(14)15)6(13)3-4;8-4-2-1-3-5(9)6(4)7(10)11;8-6-3-1-5(2-4-6)7(9)10/h3*1-15H;2-3,13H,1H3,(H,14,15);1-3,9H,(H,10,11);1-4H,(H,9,10)/q3*+1;;;/p-3
InChIKeyRQMYMQPLBJWXFI-UHFFFAOYSA-K
MW1303.50 g/mol
LogP16.92
Rot. Bonds12

About 2-carboxy-3-fluorophenolate;2-carboxy-5-methyl-3-(trifluoromethyl)phenolate;4-fluorobenzoate;tris(triphenylsulfanium)

2-carboxy-3-fluorophenolate;2-carboxy-5-methyl-3-(trifluoromethyl)phenolate;4-fluorobenzoate;tris(triphenylsulfanium) (PubChem CID 160700144) has the molecular formula C77H59F5O8S3 and a molecular weight of 1303.50 g/mol. Its IUPAC name is 2-carboxy-3-fluorophenolate;2-carboxy-5-methyl-3-(trifluoromethyl)phenolate;4-fluorobenzoate;tris(triphenylsulfanium).

Molecular Properties

Compound Name2-carboxy-3-fluorophenolate;2-carboxy-5-methyl-3-(trifluoromethyl)phenolate;4-fluorobenzoate;tris(triphenylsulfanium)
PubChem CID160700144
Molecular FormulaC77H59F5O8S3
Molecular Weight1303.50 g/mol
Exact Mass1302.33
IUPAC Name2-carboxy-3-fluorophenolate;2-carboxy-5-methyl-3-(trifluoromethyl)phenolate;4-fluorobenzoate;tris(triphenylsulfanium)
SMILESCc1cc([O-])c(C(=O)O)c(C(F)(F)F)c1.O=C(O)c1c([O-])cccc1F.O=C([O-])c1ccc(F)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C9H7F3O3.C7H5FO3.C7H5FO2/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-2-5(9(10,11)12)7(8(14)15)6(13)3-4;8-4-2-1-3-5(9)6(4)7(10)11;8-6-3-1-5(2-4-6)7(9)10/h3*1-15H;2-3,13H,1H3,(H,14,15);1-3,9H,(H,10,11);1-4H,(H,9,10)/q3*+1;;;/p-3
InChIKeyRQMYMQPLBJWXFI-UHFFFAOYSA-K
XLogP16.92
TPSA160.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001303.50
LogP ≤ 516.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-3-fluorophenolate;2-carboxy-5-methyl-3-(trifluoromethyl)phenolate;4-fluorobenzoate;tris(triphenylsulfanium)?
The IUPAC name of 2-carboxy-3-fluorophenolate;2-carboxy-5-methyl-3-(trifluoromethyl)phenolate;4-fluorobenzoate;tris(triphenylsulfanium) (CID 160700144) is 2-carboxy-3-fluorophenolate;2-carboxy-5-methyl-3-(trifluoromethyl)phenolate;4-fluorobenzoate;tris(triphenylsulfanium).
What is the SMILES notation for 2-carboxy-3-fluorophenolate;2-carboxy-5-methyl-3-(trifluoromethyl)phenolate;4-fluorobenzoate;tris(triphenylsulfanium)?
The canonical SMILES for 2-carboxy-3-fluorophenolate;2-carboxy-5-methyl-3-(trifluoromethyl)phenolate;4-fluorobenzoate;tris(triphenylsulfanium) is Cc1cc([O-])c(C(=O)O)c(C(F)(F)F)c1.O=C(O)c1c([O-])cccc1F.O=C([O-])c1ccc(F)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-carboxy-3-fluorophenolate;2-carboxy-5-methyl-3-(trifluoromethyl)phenolate;4-fluorobenzoate;tris(triphenylsulfanium)?
The InChIKey is RQMYMQPLBJWXFI-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H15S.C9H7F3O3.C7H5FO3.C7H5FO2/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-2-5(9(10,11)12)7(8(14)15)6(13)3-4;8-4-2-1-3-5(9)6(4)7(10)11;8-6-3-1-5(2-4-6)7(9)10/h3*1-15H;2-3,13H,1H3,(H,14,15);1-3,9H,(H,10,11);1-4H,(H,9,10)/q3*+1;;;/p-3.
What are the key properties of 2-carboxy-3-fluorophenolate;2-carboxy-5-methyl-3-(trifluoromethyl)phenolate;4-fluorobenzoate;tris(triphenylsulfanium)?
2-carboxy-3-fluorophenolate;2-carboxy-5-methyl-3-(trifluoromethyl)phenolate;4-fluorobenzoate;tris(triphenylsulfanium) has a molecular weight of 1303.50 g/mol, XLogP of 16.92, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-3-fluorophenolate;2-carboxy-5-methyl-3-(trifluoromethyl)phenolate;4-fluorobenzoate;tris(triphenylsulfanium) is sourced from PubChem (CID 160700144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).