1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene

C16H12F3NO3S — CID 140743576

IUPAC1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene
SMILES[C-]#[N+]C(c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H12F3NO3S/c1-11-3-9-14(10-4-11)24(21,22)15(20-2)12-5-7-13(8-6-12)23-16(17,18)19/h3-10,15H,1H3
InChIKeyCJYKMDQSHLEGCM-UHFFFAOYSA-N
MW355.34 g/mol
LogP4.29
Rot. Bonds4

About 1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene

1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene (PubChem CID 140743576) has the molecular formula C16H12F3NO3S and a molecular weight of 355.34 g/mol. Its IUPAC name is 1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene
PubChem CID140743576
Molecular FormulaC16H12F3NO3S
Molecular Weight355.34 g/mol
Exact Mass355.05
IUPAC Name1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene
SMILES[C-]#[N+]C(c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H12F3NO3S/c1-11-3-9-14(10-4-11)24(21,22)15(20-2)12-5-7-13(8-6-12)23-16(17,18)19/h3-10,15H,1H3
InChIKeyCJYKMDQSHLEGCM-UHFFFAOYSA-N
XLogP4.29
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene (CID 140743576) is 1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene is [C-]#[N+]C(c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene?
The InChIKey is CJYKMDQSHLEGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3S/c1-11-3-9-14(10-4-11)24(21,22)15(20-2)12-5-7-13(8-6-12)23-16(17,18)19/h3-10,15H,1H3.
What are the key properties of 1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene?
1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene has a molecular weight of 355.34 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 140743576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).