1-[2-(4-chlorophenyl)-1-isocyanoethenyl]sulfonyl-4-methylbenzene

C16H12ClNO2S — CID 88773968

IUPAC1-[2-(4-chlorophenyl)-1-isocyanoethenyl]sulfonyl-4-methylbenzene
SMILES[C-]#[N+]C(=Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H12ClNO2S/c1-12-3-9-15(10-4-12)21(19,20)16(18-2)11-13-5-7-14(17)8-6-13/h3-11H,1H3
InChIKeySHFNCOWDJABIHP-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.34
Rot. Bonds3

About 1-[2-(4-chlorophenyl)-1-isocyanoethenyl]sulfonyl-4-methylbenzene

1-[2-(4-chlorophenyl)-1-isocyanoethenyl]sulfonyl-4-methylbenzene (PubChem CID 88773968) has the molecular formula C16H12ClNO2S and a molecular weight of 317.80 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-1-isocyanoethenyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-1-isocyanoethenyl]sulfonyl-4-methylbenzene
PubChem CID88773968
Molecular FormulaC16H12ClNO2S
Molecular Weight317.80 g/mol
Exact Mass317.03
IUPAC Name1-[2-(4-chlorophenyl)-1-isocyanoethenyl]sulfonyl-4-methylbenzene
SMILES[C-]#[N+]C(=Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H12ClNO2S/c1-12-3-9-15(10-4-12)21(19,20)16(18-2)11-13-5-7-14(17)8-6-13/h3-11H,1H3
InChIKeySHFNCOWDJABIHP-UHFFFAOYSA-N
XLogP4.34
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.34
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-[2-(4-chlorophenyl)-1-isocyanoethenyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[2-(4-chlorophenyl)-1-isocyanoethenyl]sulfonyl-4-methylbenzene (CID 88773968) is 1-[2-(4-chlorophenyl)-1-isocyanoethenyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-1-isocyanoethenyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[2-(4-chlorophenyl)-1-isocyanoethenyl]sulfonyl-4-methylbenzene is [C-]#[N+]C(=Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-1-isocyanoethenyl]sulfonyl-4-methylbenzene?
The InChIKey is SHFNCOWDJABIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2S/c1-12-3-9-15(10-4-12)21(19,20)16(18-2)11-13-5-7-14(17)8-6-13/h3-11H,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-1-isocyanoethenyl]sulfonyl-4-methylbenzene?
1-[2-(4-chlorophenyl)-1-isocyanoethenyl]sulfonyl-4-methylbenzene has a molecular weight of 317.80 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-1-isocyanoethenyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 88773968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).