1-(4-methoxyphenyl)sulfinyl-2,4-dinitrobenzene

C13H10N2O6S — CID 593238

IUPAC1-(4-methoxyphenyl)sulfinyl-2,4-dinitrobenzene
SMILESCOc1ccc(S(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10N2O6S/c1-21-10-3-5-11(6-4-10)22(20)13-7-2-9(14(16)17)8-12(13)15(18)19/h2-8H,1H3
InChIKeyFLGPYUMCNIRODW-UHFFFAOYSA-N
MW322.30 g/mol
LogP2.68
Rot. Bonds5

About 1-(4-methoxyphenyl)sulfinyl-2,4-dinitrobenzene

1-(4-methoxyphenyl)sulfinyl-2,4-dinitrobenzene (PubChem CID 593238) has the molecular formula C13H10N2O6S and a molecular weight of 322.30 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfinyl-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfinyl-2,4-dinitrobenzene
PubChem CID593238
Molecular FormulaC13H10N2O6S
Molecular Weight322.30 g/mol
Exact Mass322.03
IUPAC Name1-(4-methoxyphenyl)sulfinyl-2,4-dinitrobenzene
SMILESCOc1ccc(S(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10N2O6S/c1-21-10-3-5-11(6-4-10)22(20)13-7-2-9(14(16)17)8-12(13)15(18)19/h2-8H,1H3
InChIKeyFLGPYUMCNIRODW-UHFFFAOYSA-N
XLogP2.68
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyphenyl)sulfinyl-2,4-dinitrobenzene?
The IUPAC name of 1-(4-methoxyphenyl)sulfinyl-2,4-dinitrobenzene (CID 593238) is 1-(4-methoxyphenyl)sulfinyl-2,4-dinitrobenzene.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfinyl-2,4-dinitrobenzene?
The canonical SMILES for 1-(4-methoxyphenyl)sulfinyl-2,4-dinitrobenzene is COc1ccc(S(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfinyl-2,4-dinitrobenzene?
The InChIKey is FLGPYUMCNIRODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O6S/c1-21-10-3-5-11(6-4-10)22(20)13-7-2-9(14(16)17)8-12(13)15(18)19/h2-8H,1H3.
What are the key properties of 1-(4-methoxyphenyl)sulfinyl-2,4-dinitrobenzene?
1-(4-methoxyphenyl)sulfinyl-2,4-dinitrobenzene has a molecular weight of 322.30 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfinyl-2,4-dinitrobenzene is sourced from PubChem (CID 593238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).