1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene

C13H9Cl2NO4S2 — CID 133393038

IUPAC1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene
SMILESCS(=O)(=O)c1cccc(Sc2cc(Cl)ccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H9Cl2NO4S2/c1-22(19,20)12-4-2-3-10(13(12)16(17)18)21-11-7-8(14)5-6-9(11)15/h2-7H,1H3
InChIKeyWUNAORFUEQNDAW-UHFFFAOYSA-N
MW378.26 g/mol
LogP4.46
Rot. Bonds4

About 1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene

1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene (PubChem CID 133393038) has the molecular formula C13H9Cl2NO4S2 and a molecular weight of 378.26 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene
PubChem CID133393038
Molecular FormulaC13H9Cl2NO4S2
Molecular Weight378.26 g/mol
Exact Mass376.94
IUPAC Name1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene
SMILESCS(=O)(=O)c1cccc(Sc2cc(Cl)ccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H9Cl2NO4S2/c1-22(19,20)12-4-2-3-10(13(12)16(17)18)21-11-7-8(14)5-6-9(11)15/h2-7H,1H3
InChIKeyWUNAORFUEQNDAW-UHFFFAOYSA-N
XLogP4.46
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene
CID 133389738
1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene
CID 133393198
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline
CID 133393071
1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 62689653
1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene
CID 133392983
5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole
CID 133393146
2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 133393147
5-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3-oxazole
CID 133393285
[3-(2-chlorophenyl)sulfanyl-2-nitrophenyl]hydrazine
CID 80921971
3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline
CID 80887452
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene?
The IUPAC name of 1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene (CID 133393038) is 1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene.
What is the SMILES notation for 1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene?
The canonical SMILES for 1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene is CS(=O)(=O)c1cccc(Sc2cc(Cl)ccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene?
The InChIKey is WUNAORFUEQNDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO4S2/c1-22(19,20)12-4-2-3-10(13(12)16(17)18)21-11-7-8(14)5-6-9(11)15/h2-7H,1H3.
What are the key properties of 1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene?
1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene has a molecular weight of 378.26 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene is sourced from PubChem (CID 133393038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).