1-methyl-4-[(1R)-3-methyl-1-(4-nitrophenyl)but-2-enyl]sulfonylbenzene

C18H19NO4S — CID 138985205

IUPAC1-methyl-4-[(1R)-3-methyl-1-(4-nitrophenyl)but-2-enyl]sulfonylbenzene
SMILESCC(C)=C[C@H](c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-13(2)12-18(15-6-8-16(9-7-15)19(20)21)24(22,23)17-10-4-14(3)5-11-17/h4-12,18H,1-3H3/t18-/m1/s1
InChIKeyCYWLPHOWUHQQGW-GOSISDBHSA-N
MW345.42 g/mol
LogP4.38
Rot. Bonds5

About 1-methyl-4-[(1R)-3-methyl-1-(4-nitrophenyl)but-2-enyl]sulfonylbenzene

1-methyl-4-[(1R)-3-methyl-1-(4-nitrophenyl)but-2-enyl]sulfonylbenzene (PubChem CID 138985205) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-methyl-4-[(1R)-3-methyl-1-(4-nitrophenyl)but-2-enyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(1R)-3-methyl-1-(4-nitrophenyl)but-2-enyl]sulfonylbenzene
PubChem CID138985205
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name1-methyl-4-[(1R)-3-methyl-1-(4-nitrophenyl)but-2-enyl]sulfonylbenzene
SMILESCC(C)=C[C@H](c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-13(2)12-18(15-6-8-16(9-7-15)19(20)21)24(22,23)17-10-4-14(3)5-11-17/h4-12,18H,1-3H3/t18-/m1/s1
InChIKeyCYWLPHOWUHQQGW-GOSISDBHSA-N
XLogP4.38
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4'-Nitro[1,1'-biphenyl]-4-sulfonamide
CID 59079460
4-Chlorophenyl 4-nitrobenzyl sulfone
CID 2817795
1-Methyl-4-[(4-nitrobenzyl)sulfonyl]benzene
CID 800082
1-Nitro-4-[(phenylsulfonyl)methyl]benzene
CID 363891
1-Benzylsulfonyl-2,4-dinitro-benzene
CID 275685
1-Nitro-2-tosylbenzene
CID 363133
Benzene, 1-[(4-methylphenyl)sulfinyl]-2-nitro-
CID 364238
4-(4-Nitrophenyl)sulfonyl-4-phenylbutan-2-one
CID 2851677
p-((p-Nitrophenyl)thio)toluene
CID 89869
2-Nitrophenyl 4-methylphenyl sulfide
CID 361290
1-Methyl-4-[(4-nitrophenyl)sulfonyl]benzene
CID 363134
4-Mesyl-2-nitrotoluene
CID 687125

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1R)-3-methyl-1-(4-nitrophenyl)but-2-enyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(1R)-3-methyl-1-(4-nitrophenyl)but-2-enyl]sulfonylbenzene (CID 138985205) is 1-methyl-4-[(1R)-3-methyl-1-(4-nitrophenyl)but-2-enyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(1R)-3-methyl-1-(4-nitrophenyl)but-2-enyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(1R)-3-methyl-1-(4-nitrophenyl)but-2-enyl]sulfonylbenzene is CC(C)=C[C@H](c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(1R)-3-methyl-1-(4-nitrophenyl)but-2-enyl]sulfonylbenzene?
The InChIKey is CYWLPHOWUHQQGW-GOSISDBHSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13(2)12-18(15-6-8-16(9-7-15)19(20)21)24(22,23)17-10-4-14(3)5-11-17/h4-12,18H,1-3H3/t18-/m1/s1.
What are the key properties of 1-methyl-4-[(1R)-3-methyl-1-(4-nitrophenyl)but-2-enyl]sulfonylbenzene?
1-methyl-4-[(1R)-3-methyl-1-(4-nitrophenyl)but-2-enyl]sulfonylbenzene has a molecular weight of 345.42 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1R)-3-methyl-1-(4-nitrophenyl)but-2-enyl]sulfonylbenzene is sourced from PubChem (CID 138985205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).