1-(4-chlorophenyl)sulfinyl-4-nitrobenzene

C12H8ClNO3S — CID 624554

IUPAC1-(4-chlorophenyl)sulfinyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(S(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C12H8ClNO3S/c13-9-1-5-11(6-2-9)18(17)12-7-3-10(4-8-12)14(15)16/h1-8H
InChIKeyQHRJSLLMHXPNGT-UHFFFAOYSA-N
MW281.72 g/mol
LogP3.41
Rot. Bonds3

About 1-(4-chlorophenyl)sulfinyl-4-nitrobenzene

1-(4-chlorophenyl)sulfinyl-4-nitrobenzene (PubChem CID 624554) has the molecular formula C12H8ClNO3S and a molecular weight of 281.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfinyl-4-nitrobenzene.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfinyl-4-nitrobenzene
PubChem CID624554
Molecular FormulaC12H8ClNO3S
Molecular Weight281.72 g/mol
Exact Mass280.99
IUPAC Name1-(4-chlorophenyl)sulfinyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(S(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C12H8ClNO3S/c13-9-1-5-11(6-2-9)18(17)12-7-3-10(4-8-12)14(15)16/h1-8H
InChIKeyQHRJSLLMHXPNGT-UHFFFAOYSA-N
XLogP3.41
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)sulfinyl-4-nitrobenzene?
The IUPAC name of 1-(4-chlorophenyl)sulfinyl-4-nitrobenzene (CID 624554) is 1-(4-chlorophenyl)sulfinyl-4-nitrobenzene.
What is the SMILES notation for 1-(4-chlorophenyl)sulfinyl-4-nitrobenzene?
The canonical SMILES for 1-(4-chlorophenyl)sulfinyl-4-nitrobenzene is O=[N+]([O-])c1ccc(S(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfinyl-4-nitrobenzene?
The InChIKey is QHRJSLLMHXPNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO3S/c13-9-1-5-11(6-2-9)18(17)12-7-3-10(4-8-12)14(15)16/h1-8H.
What are the key properties of 1-(4-chlorophenyl)sulfinyl-4-nitrobenzene?
1-(4-chlorophenyl)sulfinyl-4-nitrobenzene has a molecular weight of 281.72 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfinyl-4-nitrobenzene is sourced from PubChem (CID 624554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).