butyl(2,2,2-trifluoroethyl)azanide;2-carboxyphenolate;bis(triphenylsulfanium)

C49H46F3NO3S2 — CID 159114837

IUPACbutyl(2,2,2-trifluoroethyl)azanide;2-carboxyphenolate;bis(triphenylsulfanium)
SMILESCCCC[N-]CC(F)(F)F.O=C(O)c1ccccc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C7H6O3.C6H11F3N/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-6-4-2-1-3-5(6)7(9)10;1-2-3-4-10-5-6(7,8)9/h2*1-15H;1-4,8H,(H,9,10);2-5H2,1H3/q2*+1;;-1/p-1
InChIKeyKEYLNBXEQAJJMB-UHFFFAOYSA-M
MW818.04 g/mol
LogP12.74
Rot. Bonds11

About butyl(2,2,2-trifluoroethyl)azanide;2-carboxyphenolate;bis(triphenylsulfanium)

butyl(2,2,2-trifluoroethyl)azanide;2-carboxyphenolate;bis(triphenylsulfanium) (PubChem CID 159114837) has the molecular formula C49H46F3NO3S2 and a molecular weight of 818.04 g/mol. Its IUPAC name is butyl(2,2,2-trifluoroethyl)azanide;2-carboxyphenolate;bis(triphenylsulfanium).

Molecular Properties

Compound Namebutyl(2,2,2-trifluoroethyl)azanide;2-carboxyphenolate;bis(triphenylsulfanium)
PubChem CID159114837
Molecular FormulaC49H46F3NO3S2
Molecular Weight818.04 g/mol
Exact Mass817.29
IUPAC Namebutyl(2,2,2-trifluoroethyl)azanide;2-carboxyphenolate;bis(triphenylsulfanium)
SMILESCCCC[N-]CC(F)(F)F.O=C(O)c1ccccc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C7H6O3.C6H11F3N/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-6-4-2-1-3-5(6)7(9)10;1-2-3-4-10-5-6(7,8)9/h2*1-15H;1-4,8H,(H,9,10);2-5H2,1H3/q2*+1;;-1/p-1
InChIKeyKEYLNBXEQAJJMB-UHFFFAOYSA-M
XLogP12.74
TPSA74.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.04
LogP ≤ 512.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl(2,2,2-trifluoroethyl)azanide;2-carboxyphenolate;bis(triphenylsulfanium)?
The IUPAC name of butyl(2,2,2-trifluoroethyl)azanide;2-carboxyphenolate;bis(triphenylsulfanium) (CID 159114837) is butyl(2,2,2-trifluoroethyl)azanide;2-carboxyphenolate;bis(triphenylsulfanium).
What is the SMILES notation for butyl(2,2,2-trifluoroethyl)azanide;2-carboxyphenolate;bis(triphenylsulfanium)?
The canonical SMILES for butyl(2,2,2-trifluoroethyl)azanide;2-carboxyphenolate;bis(triphenylsulfanium) is CCCC[N-]CC(F)(F)F.O=C(O)c1ccccc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of butyl(2,2,2-trifluoroethyl)azanide;2-carboxyphenolate;bis(triphenylsulfanium)?
The InChIKey is KEYLNBXEQAJJMB-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H15S.C7H6O3.C6H11F3N/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-6-4-2-1-3-5(6)7(9)10;1-2-3-4-10-5-6(7,8)9/h2*1-15H;1-4,8H,(H,9,10);2-5H2,1H3/q2*+1;;-1/p-1.
What are the key properties of butyl(2,2,2-trifluoroethyl)azanide;2-carboxyphenolate;bis(triphenylsulfanium)?
butyl(2,2,2-trifluoroethyl)azanide;2-carboxyphenolate;bis(triphenylsulfanium) has a molecular weight of 818.04 g/mol, XLogP of 12.74, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(2,2,2-trifluoroethyl)azanide;2-carboxyphenolate;bis(triphenylsulfanium) is sourced from PubChem (CID 159114837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).