4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene

C9H6F3NO3S — CID 169354203

IUPAC4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene
SMILESCS(=O)(=O)c1ccc(N=C=O)cc1C(F)(F)F
InChIInChI=1S/C9H6F3NO3S/c1-17(15,16)8-3-2-6(13-5-14)4-7(8)9(10,11)12/h2-4H,1H3
InChIKeyOCGYFWZQUMCFLJ-UHFFFAOYSA-N
MW265.21 g/mol
LogP2.08
Rot. Bonds2

About 4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene

4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene (PubChem CID 169354203) has the molecular formula C9H6F3NO3S and a molecular weight of 265.21 g/mol. Its IUPAC name is 4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene
PubChem CID169354203
Molecular FormulaC9H6F3NO3S
Molecular Weight265.21 g/mol
Exact Mass265.00
IUPAC Name4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene
SMILESCS(=O)(=O)c1ccc(N=C=O)cc1C(F)(F)F
InChIInChI=1S/C9H6F3NO3S/c1-17(15,16)8-3-2-6(13-5-14)4-7(8)9(10,11)12/h2-4H,1H3
InChIKeyOCGYFWZQUMCFLJ-UHFFFAOYSA-N
XLogP2.08
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-isocyanato-2-methoxy-1-methylsulfonylbenzene
CID 87532233
1,4-ditert-butyl-2,5-bis[4-isocyanato-2-(trifluoromethyl)phenoxy]benzene
CID 102433732
1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine
CID 168604054
1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one
CID 67391018
[4-isocyanato-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 169353337
2-hydroxy-4-isocyanatobenzenesulfonic acid
CID 169354212
1-(1,1-difluoroethyl)-3-isocyanato-5-(trifluoromethyl)benzene
CID 162577062
1,4-bis[2-(4-isocyanatophenyl)propan-2-yl]benzene
CID 22677120
4-(2-chlorophenoxy)-1-methylsulfonyl-2-(trifluoromethyl)benzene
CID 173140895
1,4-diisocyanato-2-(triisocyanatomethyl)benzene
CID 175378391
2-tert-butyl-4-fluoro-1-methylsulfonylbenzene
CID 129167909
1-tert-butyl-3-isocyanatobenzene
CID 22311124

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene?
The IUPAC name of 4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene (CID 169354203) is 4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene is CS(=O)(=O)c1ccc(N=C=O)cc1C(F)(F)F.
What is the InChIKey of 4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene?
The InChIKey is OCGYFWZQUMCFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO3S/c1-17(15,16)8-3-2-6(13-5-14)4-7(8)9(10,11)12/h2-4H,1H3.
What are the key properties of 4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene?
4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene has a molecular weight of 265.21 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 169354203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).