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

C18H17NO2S — CID 11001438

IUPAC1-[(Z)-1-isocyano-2-phenylbut-1-enyl]sulfonyl-4-methylbenzene
SMILES[C-]#[N+]/C(=C(\CC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17NO2S/c1-4-17(15-8-6-5-7-9-15)18(19-3)22(20,21)16-12-10-14(2)11-13-16/h5-13H,4H2,1-2H3/b18-17-
InChIKeyNQPQEVBERVQQSK-ZCXUNETKSA-N
MW311.41 g/mol
LogP4.47
Rot. Bonds4

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

1-[(Z)-1-isocyano-2-phenylbut-1-enyl]sulfonyl-4-methylbenzene (PubChem CID 11001438) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[(Z)-1-isocyano-2-phenylbut-1-enyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(Z)-1-isocyano-2-phenylbut-1-enyl]sulfonyl-4-methylbenzene
PubChem CID11001438
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name1-[(Z)-1-isocyano-2-phenylbut-1-enyl]sulfonyl-4-methylbenzene
SMILES[C-]#[N+]/C(=C(\CC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17NO2S/c1-4-17(15-8-6-5-7-9-15)18(19-3)22(20,21)16-12-10-14(2)11-13-16/h5-13H,4H2,1-2H3/b18-17-
InChIKeyNQPQEVBERVQQSK-ZCXUNETKSA-N
XLogP4.47
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.47
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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Related Compounds

1-[(Z)-1-isocyano-2-(4-phenylphenyl)prop-1-enyl]sulfonyl-4-methylbenzene
CID 88775009
1-[(E)-1,2-diphenylbut-1-enyl]-4-methylbenzene;ethane
CID 143267176
1-[(2Z)-1,3-diphenylhexa-2,5-dien-2-yl]sulfonyl-4-methylbenzene
CID 101475370
[(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate
CID 5475646
4-methyl-N-[(E)-1-phenylpropylideneamino]benzenesulfonamide
CID 6374388
4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenol
CID 10567272
[(Z)-4-methylhex-3-en-3-yl]benzene
CID 142361639
N-[(E)-2-chloro-1-(4-methylphenyl)sulfonylethenyl]benzamide
CID 2134372
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
1-methyl-4-[(Z)-1-phenyl-2-phenylselanylethenyl]sulfonylbenzene
CID 134936070
1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene
CID 40578886
4-methylbenzenesulfonic acid;N-(1-phenylethylidene)hydroxylamine
CID 87376058

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-isocyano-2-phenylbut-1-enyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(Z)-1-isocyano-2-phenylbut-1-enyl]sulfonyl-4-methylbenzene (CID 11001438) is 1-[(Z)-1-isocyano-2-phenylbut-1-enyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(Z)-1-isocyano-2-phenylbut-1-enyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(Z)-1-isocyano-2-phenylbut-1-enyl]sulfonyl-4-methylbenzene is [C-]#[N+]/C(=C(\CC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(Z)-1-isocyano-2-phenylbut-1-enyl]sulfonyl-4-methylbenzene?
The InChIKey is NQPQEVBERVQQSK-ZCXUNETKSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-4-17(15-8-6-5-7-9-15)18(19-3)22(20,21)16-12-10-14(2)11-13-16/h5-13H,4H2,1-2H3/b18-17-.
What are the key properties of 1-[(Z)-1-isocyano-2-phenylbut-1-enyl]sulfonyl-4-methylbenzene?
1-[(Z)-1-isocyano-2-phenylbut-1-enyl]sulfonyl-4-methylbenzene has a molecular weight of 311.41 g/mol, XLogP of 4.47, 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-phenylbut-1-enyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 11001438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).