1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene

C18H17NO2S — CID 22216449

IUPAC1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene
SMILES[C-]#[N+]C(CC=C)(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17NO2S/c1-4-14-18(19-3,16-8-6-5-7-9-16)22(20,21)17-12-10-15(2)11-13-17/h4-13H,1,14H2,2H3
InChIKeyVFDMKKMNLRXYQT-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.12
Rot. Bonds5

About 1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene

1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene (PubChem CID 22216449) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene
PubChem CID22216449
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene
SMILES[C-]#[N+]C(CC=C)(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17NO2S/c1-4-14-18(19-3,16-8-6-5-7-9-16)22(20,21)17-12-10-15(2)11-13-17/h4-13H,1,14H2,2H3
InChIKeyVFDMKKMNLRXYQT-UHFFFAOYSA-N
XLogP4.12
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene?
The IUPAC name of 1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene (CID 22216449) is 1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene?
The canonical SMILES for 1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene is [C-]#[N+]C(CC=C)(c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene?
The InChIKey is VFDMKKMNLRXYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-4-14-18(19-3,16-8-6-5-7-9-16)22(20,21)17-12-10-15(2)11-13-17/h4-13H,1,14H2,2H3.
What are the key properties of 1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene?
1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene has a molecular weight of 311.41 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene is sourced from PubChem (CID 22216449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).