1-(1-isocyano-2-phenylethyl)sulfonyl-4-methylbenzene

C16H15NO2S — CID 15274276

IUPAC1-(1-isocyano-2-phenylethyl)sulfonyl-4-methylbenzene
SMILES[C-]#[N+]C(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H15NO2S/c1-13-8-10-15(11-9-13)20(18,19)16(17-2)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1H3
InChIKeyXBGXGWNKJBMMPR-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.26
Rot. Bonds4

About 1-(1-isocyano-2-phenylethyl)sulfonyl-4-methylbenzene

1-(1-isocyano-2-phenylethyl)sulfonyl-4-methylbenzene (PubChem CID 15274276) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-(1-isocyano-2-phenylethyl)sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-(1-isocyano-2-phenylethyl)sulfonyl-4-methylbenzene
PubChem CID15274276
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name1-(1-isocyano-2-phenylethyl)sulfonyl-4-methylbenzene
SMILES[C-]#[N+]C(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H15NO2S/c1-13-8-10-15(11-9-13)20(18,19)16(17-2)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1H3
InChIKeyXBGXGWNKJBMMPR-UHFFFAOYSA-N
XLogP3.26
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyano-2-phenylethyl)sulfonyl-4-methylbenzene?
The IUPAC name of 1-(1-isocyano-2-phenylethyl)sulfonyl-4-methylbenzene (CID 15274276) is 1-(1-isocyano-2-phenylethyl)sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-(1-isocyano-2-phenylethyl)sulfonyl-4-methylbenzene?
The canonical SMILES for 1-(1-isocyano-2-phenylethyl)sulfonyl-4-methylbenzene is [C-]#[N+]C(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(1-isocyano-2-phenylethyl)sulfonyl-4-methylbenzene?
The InChIKey is XBGXGWNKJBMMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-13-8-10-15(11-9-13)20(18,19)16(17-2)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1H3.
What are the key properties of 1-(1-isocyano-2-phenylethyl)sulfonyl-4-methylbenzene?
1-(1-isocyano-2-phenylethyl)sulfonyl-4-methylbenzene has a molecular weight of 285.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyano-2-phenylethyl)sulfonyl-4-methylbenzene is sourced from PubChem (CID 15274276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).