1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene

C15H12ClNO3S — CID 68561598

IUPAC1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(/C=C/S(=O)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H12ClNO3S/c16-14-6-4-13(5-7-14)11-21(20)9-8-12-2-1-3-15(10-12)17(18)19/h1-10H,11H2/b9-8+
InChIKeySSASOYGSEMXWES-CMDGGOBGSA-N
MW321.79 g/mol
LogP4.17
Rot. Bonds5

About 1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene

1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene (PubChem CID 68561598) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is 1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
PubChem CID68561598
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(/C=C/S(=O)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H12ClNO3S/c16-14-6-4-13(5-7-14)11-21(20)9-8-12-2-1-3-15(10-12)17(18)19/h1-10H,11H2/b9-8+
InChIKeySSASOYGSEMXWES-CMDGGOBGSA-N
XLogP4.17
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 54.17
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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Related Compounds

1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 68561603
4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile
CID 68563399
1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 68561557
1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 173093401
1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene
CID 68563588
2-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-4,6-dinitrophenol
CID 72962387
(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2240580
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
1-chloro-4-[[(E)-2-(4-fluorophenyl)ethenyl]sulfinylmethyl]benzene
CID 66810700
2-(4-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6875923
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene?
The IUPAC name of 1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene (CID 68561598) is 1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene.
What is the SMILES notation for 1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene?
The canonical SMILES for 1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene is O=[N+]([O-])c1cccc(/C=C/S(=O)Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene?
The InChIKey is SSASOYGSEMXWES-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c16-14-6-4-13(5-7-14)11-21(20)9-8-12-2-1-3-15(10-12)17(18)19/h1-10H,11H2/b9-8+.
What are the key properties of 1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene?
1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene has a molecular weight of 321.79 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene is sourced from PubChem (CID 68561598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).