1-methyl-4-(trifluoromethylsulfanylsulfonylamino)benzene

C8H8F3NO2S2 — CID 23274430

IUPAC1-methyl-4-(trifluoromethylsulfanylsulfonylamino)benzene
SMILESCc1ccc(NS(=O)(=O)SC(F)(F)F)cc1
InChIInChI=1S/C8H8F3NO2S2/c1-6-2-4-7(5-3-6)12-16(13,14)15-8(9,10)11/h2-5,12H,1H3
InChIKeyYCHFKGIEBPBINA-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.90
Rot. Bonds3

About 1-methyl-4-(trifluoromethylsulfanylsulfonylamino)benzene

1-methyl-4-(trifluoromethylsulfanylsulfonylamino)benzene (PubChem CID 23274430) has the molecular formula C8H8F3NO2S2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 1-methyl-4-(trifluoromethylsulfanylsulfonylamino)benzene.

Molecular Properties

Compound Name1-methyl-4-(trifluoromethylsulfanylsulfonylamino)benzene
PubChem CID23274430
Molecular FormulaC8H8F3NO2S2
Molecular Weight271.29 g/mol
Exact Mass270.99
IUPAC Name1-methyl-4-(trifluoromethylsulfanylsulfonylamino)benzene
SMILESCc1ccc(NS(=O)(=O)SC(F)(F)F)cc1
InChIInChI=1S/C8H8F3NO2S2/c1-6-2-4-7(5-3-6)12-16(13,14)15-8(9,10)11/h2-5,12H,1H3
InChIKeyYCHFKGIEBPBINA-UHFFFAOYSA-N
XLogP2.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tolylfluanid
CID 12898
p-Toluidine
CID 7813
4-(Trifluoromethyl)aniline
CID 9964
N,N-Dimethyl-N'-p-tolylsulphamide
CID 738302
4-Ethylaniline
CID 11504
4-Butylaniline
CID 7694
4-Propylaniline
CID 75908
4-Aminostyrene
CID 73700
3-Fluoro-4-methylaniline
CID 9957
methylaminosulfotoluidide (IX)
CID 25044572
2-Fluoro-4-methylaniline
CID 67984
N-(4-Methylphenyl)methanesulfonamide
CID 835475

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(trifluoromethylsulfanylsulfonylamino)benzene?
The IUPAC name of 1-methyl-4-(trifluoromethylsulfanylsulfonylamino)benzene (CID 23274430) is 1-methyl-4-(trifluoromethylsulfanylsulfonylamino)benzene.
What is the SMILES notation for 1-methyl-4-(trifluoromethylsulfanylsulfonylamino)benzene?
The canonical SMILES for 1-methyl-4-(trifluoromethylsulfanylsulfonylamino)benzene is Cc1ccc(NS(=O)(=O)SC(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-(trifluoromethylsulfanylsulfonylamino)benzene?
The InChIKey is YCHFKGIEBPBINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2S2/c1-6-2-4-7(5-3-6)12-16(13,14)15-8(9,10)11/h2-5,12H,1H3.
What are the key properties of 1-methyl-4-(trifluoromethylsulfanylsulfonylamino)benzene?
1-methyl-4-(trifluoromethylsulfanylsulfonylamino)benzene has a molecular weight of 271.29 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(trifluoromethylsulfanylsulfonylamino)benzene is sourced from PubChem (CID 23274430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).