4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)penta-2,3-dien-1-ol

C19H19NO5S — CID 154718519

IUPAC4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)penta-2,3-dien-1-ol
SMILESCC(C)=C=C(C(O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO5S/c1-13(2)12-18(26(24,25)17-10-4-14(3)5-11-17)19(21)15-6-8-16(9-7-15)20(22)23/h4-11,19,21H,1-3H3
InChIKeyYTBZFJIZSGQYBP-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.86
Rot. Bonds5

About 4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)penta-2,3-dien-1-ol

4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)penta-2,3-dien-1-ol (PubChem CID 154718519) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is 4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)penta-2,3-dien-1-ol.

Molecular Properties

Compound Name4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)penta-2,3-dien-1-ol
PubChem CID154718519
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)penta-2,3-dien-1-ol
SMILESCC(C)=C=C(C(O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO5S/c1-13(2)12-18(26(24,25)17-10-4-14(3)5-11-17)19(21)15-6-8-16(9-7-15)20(22)23/h4-11,19,21H,1-3H3
InChIKeyYTBZFJIZSGQYBP-UHFFFAOYSA-N
XLogP3.86
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)penta-2,3-dien-1-ol?
The IUPAC name of 4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)penta-2,3-dien-1-ol (CID 154718519) is 4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)penta-2,3-dien-1-ol.
What is the SMILES notation for 4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)penta-2,3-dien-1-ol?
The canonical SMILES for 4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)penta-2,3-dien-1-ol is CC(C)=C=C(C(O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)penta-2,3-dien-1-ol?
The InChIKey is YTBZFJIZSGQYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-13(2)12-18(26(24,25)17-10-4-14(3)5-11-17)19(21)15-6-8-16(9-7-15)20(22)23/h4-11,19,21H,1-3H3.
What are the key properties of 4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)penta-2,3-dien-1-ol?
4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)penta-2,3-dien-1-ol has a molecular weight of 373.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)penta-2,3-dien-1-ol is sourced from PubChem (CID 154718519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).