1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene

C30H24Br2N2O6S2 — CID 173093401

IUPAC1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(C=CS(=O)Cc2ccc(Br)cc2)c1.O=[N+]([O-])c1ccccc1C=CS(=O)Cc1ccc(Br)cc1
InChIInChI=1S/2C15H12BrNO3S/c16-14-6-4-13(5-7-14)11-21(20)9-8-12-2-1-3-15(10-12)17(18)19;16-14-7-5-12(6-8-14)11-21(20)10-9-13-3-1-2-4-15(13)17(18)19/h2*1-10H,11H2
InChIKeyCDFIQGUDOPVATH-UHFFFAOYSA-N
MW732.47 g/mol
LogP8.55
Rot. Bonds10

About 1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene

1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene (PubChem CID 173093401) has the molecular formula C30H24Br2N2O6S2 and a molecular weight of 732.47 g/mol. Its IUPAC name is 1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
PubChem CID173093401
Molecular FormulaC30H24Br2N2O6S2
Molecular Weight732.47 g/mol
Exact Mass729.94
IUPAC Name1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(C=CS(=O)Cc2ccc(Br)cc2)c1.O=[N+]([O-])c1ccccc1C=CS(=O)Cc1ccc(Br)cc1
InChIInChI=1S/2C15H12BrNO3S/c16-14-6-4-13(5-7-14)11-21(20)9-8-12-2-1-3-15(10-12)17(18)19;16-14-7-5-12(6-8-14)11-21(20)10-9-13-3-1-2-4-15(13)17(18)19/h2*1-10H,11H2
InChIKeyCDFIQGUDOPVATH-UHFFFAOYSA-N
XLogP8.55
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.47
LogP ≤ 58.55
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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Related Compounds

1-[(E)-2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 68561598
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-methylphenyl)methylsulfinyl]ethenyl]-2-nitrobenzene
CID 68562461
1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene
CID 68563588
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
formaldehyde;2-nitrobenzaldehyde;3-nitrobenzaldehyde
CID 174961995
1-nitro-3-[(Z)-3-phenylprop-1-enyl]benzene
CID 56955352
1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 4811006
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene?
The IUPAC name of 1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene (CID 173093401) is 1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene.
What is the SMILES notation for 1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene?
The canonical SMILES for 1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene is O=[N+]([O-])c1cccc(C=CS(=O)Cc2ccc(Br)cc2)c1.O=[N+]([O-])c1ccccc1C=CS(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene?
The InChIKey is CDFIQGUDOPVATH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H12BrNO3S/c16-14-6-4-13(5-7-14)11-21(20)9-8-12-2-1-3-15(10-12)17(18)19;16-14-7-5-12(6-8-14)11-21(20)10-9-13-3-1-2-4-15(13)17(18)19/h2*1-10H,11H2.
What are the key properties of 1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene?
1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene has a molecular weight of 732.47 g/mol, XLogP of 8.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-2-nitrobenzene;1-[2-[(4-bromophenyl)methylsulfinyl]ethenyl]-3-nitrobenzene is sourced from PubChem (CID 173093401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).