1-[3,5-bis(trifluoromethyl)phenyl]ethyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate

C25H25F6NO3S — CID 171921054

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]ethyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate
SMILESCC([NH2+]C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H17F6N.C7H8O3S/c1-11(13-6-4-3-5-7-13)25-12(2)14-8-15(17(19,20)21)10-16(9-14)18(22,23)24;1-6-2-4-7(5-3-6)11(8,9)10/h3-12,25H,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyAUHHDKSBKRTNMT-UHFFFAOYSA-N
MW533.53 g/mol
LogP6.01
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]ethyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate

1-[3,5-bis(trifluoromethyl)phenyl]ethyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate (PubChem CID 171921054) has the molecular formula C25H25F6NO3S and a molecular weight of 533.53 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]ethyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]ethyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate
PubChem CID171921054
Molecular FormulaC25H25F6NO3S
Molecular Weight533.53 g/mol
Exact Mass533.15
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]ethyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate
SMILESCC([NH2+]C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H17F6N.C7H8O3S/c1-11(13-6-4-3-5-7-13)25-12(2)14-8-15(17(19,20)21)10-16(9-14)18(22,23)24;1-6-2-4-7(5-3-6)11(8,9)10/h3-12,25H,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyAUHHDKSBKRTNMT-UHFFFAOYSA-N
XLogP6.01
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.53
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;4-methylbenzenesulfonic acid
CID 10137477
4-methyl-N-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 134952770
3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium
CID 22316195
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine
CID 89273186
4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium
CID 172866011
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]ethyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]ethyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate (CID 171921054) is 1-[3,5-bis(trifluoromethyl)phenyl]ethyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]ethyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]ethyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate is CC([NH2+]C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]ethyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate?
The InChIKey is AUHHDKSBKRTNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N.C7H8O3S/c1-11(13-6-4-3-5-7-13)25-12(2)14-8-15(17(19,20)21)10-16(9-14)18(22,23)24;1-6-2-4-7(5-3-6)11(8,9)10/h3-12,25H,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]ethyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate?
1-[3,5-bis(trifluoromethyl)phenyl]ethyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate has a molecular weight of 533.53 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]ethyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 171921054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).