1-[(Z)-1-isocyano-2-(4-phenylphenyl)prop-1-enyl]sulfonyl-4-methylbenzene

C23H19NO2S — CID 88775009

IUPAC1-[(Z)-1-isocyano-2-(4-phenylphenyl)prop-1-enyl]sulfonyl-4-methylbenzene
SMILES[C-]#[N+]/C(=C(\C)c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H19NO2S/c1-17-9-15-22(16-10-17)27(25,26)23(24-3)18(2)19-11-13-21(14-12-19)20-7-5-4-6-8-20/h4-16H,1-2H3/b23-18-
InChIKeyWRMFXCHPSZAMMD-NKFKGCMQSA-N
MW373.48 g/mol
LogP5.74
Rot. Bonds4

About 1-[(Z)-1-isocyano-2-(4-phenylphenyl)prop-1-enyl]sulfonyl-4-methylbenzene

1-[(Z)-1-isocyano-2-(4-phenylphenyl)prop-1-enyl]sulfonyl-4-methylbenzene (PubChem CID 88775009) has the molecular formula C23H19NO2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[(Z)-1-isocyano-2-(4-phenylphenyl)prop-1-enyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(Z)-1-isocyano-2-(4-phenylphenyl)prop-1-enyl]sulfonyl-4-methylbenzene
PubChem CID88775009
Molecular FormulaC23H19NO2S
Molecular Weight373.48 g/mol
Exact Mass373.11
IUPAC Name1-[(Z)-1-isocyano-2-(4-phenylphenyl)prop-1-enyl]sulfonyl-4-methylbenzene
SMILES[C-]#[N+]/C(=C(\C)c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H19NO2S/c1-17-9-15-22(16-10-17)27(25,26)23(24-3)18(2)19-11-13-21(14-12-19)20-7-5-4-6-8-20/h4-16H,1-2H3/b23-18-
InChIKeyWRMFXCHPSZAMMD-NKFKGCMQSA-N
XLogP5.74
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.74
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-[(Z)-1-isocyano-2-(4-phenylphenyl)prop-1-enyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(Z)-1-isocyano-2-(4-phenylphenyl)prop-1-enyl]sulfonyl-4-methylbenzene (CID 88775009) is 1-[(Z)-1-isocyano-2-(4-phenylphenyl)prop-1-enyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(Z)-1-isocyano-2-(4-phenylphenyl)prop-1-enyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(Z)-1-isocyano-2-(4-phenylphenyl)prop-1-enyl]sulfonyl-4-methylbenzene is [C-]#[N+]/C(=C(\C)c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(Z)-1-isocyano-2-(4-phenylphenyl)prop-1-enyl]sulfonyl-4-methylbenzene?
The InChIKey is WRMFXCHPSZAMMD-NKFKGCMQSA-N. The full InChI is InChI=1S/C23H19NO2S/c1-17-9-15-22(16-10-17)27(25,26)23(24-3)18(2)19-11-13-21(14-12-19)20-7-5-4-6-8-20/h4-16H,1-2H3/b23-18-.
What are the key properties of 1-[(Z)-1-isocyano-2-(4-phenylphenyl)prop-1-enyl]sulfonyl-4-methylbenzene?
1-[(Z)-1-isocyano-2-(4-phenylphenyl)prop-1-enyl]sulfonyl-4-methylbenzene has a molecular weight of 373.48 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-isocyano-2-(4-phenylphenyl)prop-1-enyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 88775009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).