2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethanone

C15H13NO5S — CID 2728810

IUPAC2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13NO5S/c1-11-2-8-14(9-3-11)22(20,21)10-15(17)12-4-6-13(7-5-12)16(18)19/h2-9H,10H2,1H3
InChIKeyYJNHDLDVJDLJAO-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.56
Rot. Bonds5

About 2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethanone

2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethanone (PubChem CID 2728810) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethanone
PubChem CID2728810
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Name2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13NO5S/c1-11-2-8-14(9-3-11)22(20,21)10-15(17)12-4-6-13(7-5-12)16(18)19/h2-9H,10H2,1H3
InChIKeyYJNHDLDVJDLJAO-UHFFFAOYSA-N
XLogP2.56
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
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 2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethanone (CID 2728810) is 2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethanone is Cc1ccc(S(=O)(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethanone?
The InChIKey is YJNHDLDVJDLJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-11-2-8-14(9-3-11)22(20,21)10-15(17)12-4-6-13(7-5-12)16(18)19/h2-9H,10H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethanone?
2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethanone has a molecular weight of 319.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 2728810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).