1-nitro-4-[(S)-phenylsulfinyl]benzene

C12H9NO3S — CID 93233774

IUPAC1-nitro-4-[(S)-phenylsulfinyl]benzene
SMILESO=[N+]([O-])c1ccc([S@@](=O)c2ccccc2)cc1
InChIInChI=1S/C12H9NO3S/c14-13(15)10-6-8-12(9-7-10)17(16)11-4-2-1-3-5-11/h1-9H/t17-/m0/s1
InChIKeyINHMSYYDYOVSTA-KRWDZBQOSA-N
MW247.28 g/mol
LogP2.76
Rot. Bonds3

About 1-nitro-4-[(S)-phenylsulfinyl]benzene

1-nitro-4-[(S)-phenylsulfinyl]benzene (PubChem CID 93233774) has the molecular formula C12H9NO3S and a molecular weight of 247.28 g/mol. Its IUPAC name is 1-nitro-4-[(S)-phenylsulfinyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[(S)-phenylsulfinyl]benzene
PubChem CID93233774
Molecular FormulaC12H9NO3S
Molecular Weight247.28 g/mol
Exact Mass247.03
IUPAC Name1-nitro-4-[(S)-phenylsulfinyl]benzene
SMILESO=[N+]([O-])c1ccc([S@@](=O)c2ccccc2)cc1
InChIInChI=1S/C12H9NO3S/c14-13(15)10-6-8-12(9-7-10)17(16)11-4-2-1-3-5-11/h1-9H/t17-/m0/s1
InChIKeyINHMSYYDYOVSTA-KRWDZBQOSA-N
XLogP2.76
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.76
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'}

Analyze 1-nitro-4-[(S)-phenylsulfinyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)sulfinyl-4-nitrobenzene
CID 21200948
arsane;nitrobenzene
CID 174282180
azane;nitrobenzene
CID 23197461
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702
azanium nitrobenzene
CID 22989049
zinc bis(4-nitrobenzenesulfinate)
CID 6098243
4-[4-(4-nitrophenoxy)phenyl]sulfinylphenol
CID 139719117
iron;methane;nitrobenzene
CID 175081715
iron(3+);nitrobenzene;trichloride
CID 70503336
magnesium;hydride;nitrobenzene
CID 173371093
benzenethiol;1,4-dinitrobenzene
CID 174543198

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[(S)-phenylsulfinyl]benzene?
The IUPAC name of 1-nitro-4-[(S)-phenylsulfinyl]benzene (CID 93233774) is 1-nitro-4-[(S)-phenylsulfinyl]benzene.
What is the SMILES notation for 1-nitro-4-[(S)-phenylsulfinyl]benzene?
The canonical SMILES for 1-nitro-4-[(S)-phenylsulfinyl]benzene is O=[N+]([O-])c1ccc([S@@](=O)c2ccccc2)cc1.
What is the InChIKey of 1-nitro-4-[(S)-phenylsulfinyl]benzene?
The InChIKey is INHMSYYDYOVSTA-KRWDZBQOSA-N. The full InChI is InChI=1S/C12H9NO3S/c14-13(15)10-6-8-12(9-7-10)17(16)11-4-2-1-3-5-11/h1-9H/t17-/m0/s1.
What are the key properties of 1-nitro-4-[(S)-phenylsulfinyl]benzene?
1-nitro-4-[(S)-phenylsulfinyl]benzene has a molecular weight of 247.28 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[(S)-phenylsulfinyl]benzene is sourced from PubChem (CID 93233774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).