3-(4-methylphenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one

C16H15NO5S — CID 4671958

IUPAC3-(4-methylphenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15NO5S/c1-12-5-7-15(8-6-12)23(21,22)10-9-16(18)13-3-2-4-14(11-13)17(19)20/h2-8,11H,9-10H2,1H3
InChIKeyRXEOOKWGGUSHKP-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.95
Rot. Bonds6

About 3-(4-methylphenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one

3-(4-methylphenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one (PubChem CID 4671958) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one
PubChem CID4671958
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name3-(4-methylphenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15NO5S/c1-12-5-7-15(8-6-12)23(21,22)10-9-16(18)13-3-2-4-14(11-13)17(19)20/h2-8,11H,9-10H2,1H3
InChIKeyRXEOOKWGGUSHKP-UHFFFAOYSA-N
XLogP2.95
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.95
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 3-(4-methylphenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one (CID 4671958) is 3-(4-methylphenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one is Cc1ccc(S(=O)(=O)CCC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one?
The InChIKey is RXEOOKWGGUSHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-12-5-7-15(8-6-12)23(21,22)10-9-16(18)13-3-2-4-14(11-13)17(19)20/h2-8,11H,9-10H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one?
3-(4-methylphenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one has a molecular weight of 333.37 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one is sourced from PubChem (CID 4671958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).