1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-2-methylbenzene

C15H12FNO2S — CID 11140792

IUPAC1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-2-methylbenzene
SMILES[C-]#[N+]C(c1ccc(F)cc1)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C15H12FNO2S/c1-11-5-3-4-6-14(11)20(18,19)15(17-2)12-7-9-13(16)10-8-12/h3-10,15H,1H3
InChIKeyJFBLSIXIMMRZJP-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.53
Rot. Bonds3

About 1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-2-methylbenzene

1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-2-methylbenzene (PubChem CID 11140792) has the molecular formula C15H12FNO2S and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-2-methylbenzene.

Molecular Properties

Compound Name1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-2-methylbenzene
PubChem CID11140792
Molecular FormulaC15H12FNO2S
Molecular Weight289.33 g/mol
Exact Mass289.06
IUPAC Name1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-2-methylbenzene
SMILES[C-]#[N+]C(c1ccc(F)cc1)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C15H12FNO2S/c1-11-5-3-4-6-14(11)20(18,19)15(17-2)12-7-9-13(16)10-8-12/h3-10,15H,1H3
InChIKeyJFBLSIXIMMRZJP-UHFFFAOYSA-N
XLogP3.53
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-2-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-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-2-methylbenzene?
The IUPAC name of 1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-2-methylbenzene (CID 11140792) is 1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-2-methylbenzene.
What is the SMILES notation for 1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-2-methylbenzene?
The canonical SMILES for 1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-2-methylbenzene is [C-]#[N+]C(c1ccc(F)cc1)S(=O)(=O)c1ccccc1C.
What is the InChIKey of 1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-2-methylbenzene?
The InChIKey is JFBLSIXIMMRZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2S/c1-11-5-3-4-6-14(11)20(18,19)15(17-2)12-7-9-13(16)10-8-12/h3-10,15H,1H3.
What are the key properties of 1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-2-methylbenzene?
1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-2-methylbenzene has a molecular weight of 289.33 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-2-methylbenzene is sourced from PubChem (CID 11140792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).