2-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-4,6-dinitrophenol

C15H11ClN2O6S — CID 72962387

IUPAC2-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-4,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(C=CS(=O)Cc2ccc(Cl)cc2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11ClN2O6S/c16-12-3-1-10(2-4-12)9-25(24)6-5-11-7-13(17(20)21)8-14(15(11)19)18(22)23/h1-8,19H,9H2
InChIKeyIJBOKMUATXOHLW-UHFFFAOYSA-N
MW382.78 g/mol
LogP3.78
Rot. Bonds6

About 2-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-4,6-dinitrophenol

2-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-4,6-dinitrophenol (PubChem CID 72962387) has the molecular formula C15H11ClN2O6S and a molecular weight of 382.78 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-4,6-dinitrophenol.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-4,6-dinitrophenol
PubChem CID72962387
Molecular FormulaC15H11ClN2O6S
Molecular Weight382.78 g/mol
Exact Mass382.00
IUPAC Name2-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-4,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(C=CS(=O)Cc2ccc(Cl)cc2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11ClN2O6S/c16-12-3-1-10(2-4-12)9-25(24)6-5-11-7-13(17(20)21)8-14(15(11)19)18(22)23/h1-8,19H,9H2
InChIKeyIJBOKMUATXOHLW-UHFFFAOYSA-N
XLogP3.78
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.78
LogP ≤ 53.78
H-Bond Donors ≤ 51
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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Related Compounds

1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene
CID 68563588
1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 68561598
1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 68561603
1-[2-[(4-methylphenyl)methylsulfinyl]ethenyl]-2-nitrobenzene
CID 68562461
1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 173093401
4-chloro-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]benzamide
CID 135579203
cobalt;2,4,6-trinitrophenol
CID 88826081
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
thorium;2,4,6-trinitrophenol
CID 88723018
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
manganese;bis(2,4,6-trinitrophenol)
CID 131879151

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-4,6-dinitrophenol?
The IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-4,6-dinitrophenol (CID 72962387) is 2-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-4,6-dinitrophenol.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-4,6-dinitrophenol?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-4,6-dinitrophenol is O=[N+]([O-])c1cc(C=CS(=O)Cc2ccc(Cl)cc2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-4,6-dinitrophenol?
The InChIKey is IJBOKMUATXOHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O6S/c16-12-3-1-10(2-4-12)9-25(24)6-5-11-7-13(17(20)21)8-14(15(11)19)18(22)23/h1-8,19H,9H2.
What are the key properties of 2-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-4,6-dinitrophenol?
2-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-4,6-dinitrophenol has a molecular weight of 382.78 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-4,6-dinitrophenol is sourced from PubChem (CID 72962387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).