1,1-diphenyl-2-(2,4,6-trimethylphenyl)hydrazine;4-(trifluoromethyl)benzenesulfonic acid

C28H27F3N2O3S — CID 159174854

IUPAC1,1-diphenyl-2-(2,4,6-trimethylphenyl)hydrazine;4-(trifluoromethyl)benzenesulfonic acid
SMILESCc1cc(C)c(NN(c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22N2.C7H5F3O3S/c1-16-14-17(2)21(18(3)15-16)22-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h4-15,22H,1-3H3;1-4H,(H,11,12,13)
InChIKeyKMDKSHWRFQTEOQ-UHFFFAOYSA-N
MW528.60 g/mol
LogP7.73
Rot. Bonds5

About 1,1-diphenyl-2-(2,4,6-trimethylphenyl)hydrazine;4-(trifluoromethyl)benzenesulfonic acid

1,1-diphenyl-2-(2,4,6-trimethylphenyl)hydrazine;4-(trifluoromethyl)benzenesulfonic acid (PubChem CID 159174854) has the molecular formula C28H27F3N2O3S and a molecular weight of 528.60 g/mol. Its IUPAC name is 1,1-diphenyl-2-(2,4,6-trimethylphenyl)hydrazine;4-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name1,1-diphenyl-2-(2,4,6-trimethylphenyl)hydrazine;4-(trifluoromethyl)benzenesulfonic acid
PubChem CID159174854
Molecular FormulaC28H27F3N2O3S
Molecular Weight528.60 g/mol
Exact Mass528.17
IUPAC Name1,1-diphenyl-2-(2,4,6-trimethylphenyl)hydrazine;4-(trifluoromethyl)benzenesulfonic acid
SMILESCc1cc(C)c(NN(c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22N2.C7H5F3O3S/c1-16-14-17(2)21(18(3)15-16)22-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h4-15,22H,1-3H3;1-4H,(H,11,12,13)
InChIKeyKMDKSHWRFQTEOQ-UHFFFAOYSA-N
XLogP7.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174887305
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CID 162147514
3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium
CID 22316195
N-ethyl-N-(3-methylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 3835730
2-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 53381751
benzenesulfonic acid;1,1-diphenylhydrazine
CID 88730988

Frequently Asked Questions

What is the IUPAC name of 1,1-diphenyl-2-(2,4,6-trimethylphenyl)hydrazine;4-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 1,1-diphenyl-2-(2,4,6-trimethylphenyl)hydrazine;4-(trifluoromethyl)benzenesulfonic acid (CID 159174854) is 1,1-diphenyl-2-(2,4,6-trimethylphenyl)hydrazine;4-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 1,1-diphenyl-2-(2,4,6-trimethylphenyl)hydrazine;4-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 1,1-diphenyl-2-(2,4,6-trimethylphenyl)hydrazine;4-(trifluoromethyl)benzenesulfonic acid is Cc1cc(C)c(NN(c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1,1-diphenyl-2-(2,4,6-trimethylphenyl)hydrazine;4-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is KMDKSHWRFQTEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2.C7H5F3O3S/c1-16-14-17(2)21(18(3)15-16)22-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h4-15,22H,1-3H3;1-4H,(H,11,12,13).
What are the key properties of 1,1-diphenyl-2-(2,4,6-trimethylphenyl)hydrazine;4-(trifluoromethyl)benzenesulfonic acid?
1,1-diphenyl-2-(2,4,6-trimethylphenyl)hydrazine;4-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 528.60 g/mol, XLogP of 7.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenyl-2-(2,4,6-trimethylphenyl)hydrazine;4-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 159174854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).