1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene

C18H19NO4S — CID 164978906

IUPAC1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene
SMILESCc1ccc(S(=O)(=O)C/C=C/c2cc(C)c(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO4S/c1-13-6-8-17(9-7-13)24(22,23)10-4-5-16-11-14(2)15(3)12-18(16)19(20)21/h4-9,11-12H,10H2,1-3H3/b5-4+
InChIKeyFDFILEBRAHQXCQ-SNAWJCMRSA-N
MW345.42 g/mol
LogP4.01
Rot. Bonds5

About 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene

1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene (PubChem CID 164978906) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene.

Molecular Properties

Compound Name1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene
PubChem CID164978906
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene
SMILESCc1ccc(S(=O)(=O)C/C=C/c2cc(C)c(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19NO4S/c1-13-6-8-17(9-7-13)24(22,23)10-4-5-16-11-14(2)15(3)12-18(16)19(20)21/h4-9,11-12H,10H2,1-3H3/b5-4+
InChIKeyFDFILEBRAHQXCQ-SNAWJCMRSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene?
The IUPAC name of 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene (CID 164978906) is 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene.
What is the SMILES notation for 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene?
The canonical SMILES for 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene is Cc1ccc(S(=O)(=O)C/C=C/c2cc(C)c(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene?
The InChIKey is FDFILEBRAHQXCQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-6-8-17(9-7-13)24(22,23)10-4-5-16-11-14(2)15(3)12-18(16)19(20)21/h4-9,11-12H,10H2,1-3H3/b5-4+.
What are the key properties of 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene?
1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene has a molecular weight of 345.42 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene is sourced from PubChem (CID 164978906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).