[4-[(4-methylphenyl)sulfinylmethyl]phenyl]-[4-(trifluoromethyl)phenyl]diazene

C21H17F3N2OS — CID 134935588

IUPAC[4-[(4-methylphenyl)sulfinylmethyl]phenyl]-[4-(trifluoromethyl)phenyl]diazene
SMILESCc1ccc(S(=O)Cc2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C21H17F3N2OS/c1-15-2-12-20(13-3-15)28(27)14-16-4-8-18(9-5-16)25-26-19-10-6-17(7-11-19)21(22,23)24/h2-13H,14H2,1H3/b26-25+
InChIKeyKPTDWWQLGXGFOZ-OCEACIFDSA-N
MW402.44 g/mol
LogP6.74
Rot. Bonds5

About [4-[(4-methylphenyl)sulfinylmethyl]phenyl]-[4-(trifluoromethyl)phenyl]diazene

[4-[(4-methylphenyl)sulfinylmethyl]phenyl]-[4-(trifluoromethyl)phenyl]diazene (PubChem CID 134935588) has the molecular formula C21H17F3N2OS and a molecular weight of 402.44 g/mol. Its IUPAC name is [4-[(4-methylphenyl)sulfinylmethyl]phenyl]-[4-(trifluoromethyl)phenyl]diazene.

Molecular Properties

Compound Name[4-[(4-methylphenyl)sulfinylmethyl]phenyl]-[4-(trifluoromethyl)phenyl]diazene
PubChem CID134935588
Molecular FormulaC21H17F3N2OS
Molecular Weight402.44 g/mol
Exact Mass402.10
IUPAC Name[4-[(4-methylphenyl)sulfinylmethyl]phenyl]-[4-(trifluoromethyl)phenyl]diazene
SMILESCc1ccc(S(=O)Cc2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C21H17F3N2OS/c1-15-2-12-20(13-3-15)28(27)14-16-4-8-18(9-5-16)25-26-19-10-6-17(7-11-19)21(22,23)24/h2-13H,14H2,1H3/b26-25+
InChIKeyKPTDWWQLGXGFOZ-OCEACIFDSA-N
XLogP6.74
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)sulfinylmethyl]phenyl]-[4-(trifluoromethyl)phenyl]diazene?
The IUPAC name of [4-[(4-methylphenyl)sulfinylmethyl]phenyl]-[4-(trifluoromethyl)phenyl]diazene (CID 134935588) is [4-[(4-methylphenyl)sulfinylmethyl]phenyl]-[4-(trifluoromethyl)phenyl]diazene.
What is the SMILES notation for [4-[(4-methylphenyl)sulfinylmethyl]phenyl]-[4-(trifluoromethyl)phenyl]diazene?
The canonical SMILES for [4-[(4-methylphenyl)sulfinylmethyl]phenyl]-[4-(trifluoromethyl)phenyl]diazene is Cc1ccc(S(=O)Cc2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)sulfinylmethyl]phenyl]-[4-(trifluoromethyl)phenyl]diazene?
The InChIKey is KPTDWWQLGXGFOZ-OCEACIFDSA-N. The full InChI is InChI=1S/C21H17F3N2OS/c1-15-2-12-20(13-3-15)28(27)14-16-4-8-18(9-5-16)25-26-19-10-6-17(7-11-19)21(22,23)24/h2-13H,14H2,1H3/b26-25+.
What are the key properties of [4-[(4-methylphenyl)sulfinylmethyl]phenyl]-[4-(trifluoromethyl)phenyl]diazene?
[4-[(4-methylphenyl)sulfinylmethyl]phenyl]-[4-(trifluoromethyl)phenyl]diazene has a molecular weight of 402.44 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)sulfinylmethyl]phenyl]-[4-(trifluoromethyl)phenyl]diazene is sourced from PubChem (CID 134935588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).