1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene

C12H7Cl2NO4S — CID 154259440

IUPAC1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C12H7Cl2NO4S/c13-11-5-4-10(7-12(11)14)20(18,19)9-3-1-2-8(6-9)15(16)17/h1-7H
InChIKeySEBFPZPJGCGEBL-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.73
Rot. Bonds3

About 1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene

1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene (PubChem CID 154259440) has the molecular formula C12H7Cl2NO4S and a molecular weight of 332.16 g/mol. Its IUPAC name is 1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene.

Molecular Properties

Compound Name1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene
PubChem CID154259440
Molecular FormulaC12H7Cl2NO4S
Molecular Weight332.16 g/mol
Exact Mass330.95
IUPAC Name1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C12H7Cl2NO4S/c13-11-5-4-10(7-12(11)14)20(18,19)9-3-1-2-8(6-9)15(16)17/h1-7H
InChIKeySEBFPZPJGCGEBL-UHFFFAOYSA-N
XLogP3.73
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-(3,4-dichlorophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100523584
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678
silver 3-nitrobenzenesulfonate
CID 139842266
3-(3,4-dichlorophenyl)sulfonyl-N-methylbenzenesulfonamide
CID 71590941
3-nitrobenzenesulfonic acid
CID 7387
1-nitro-2-(3-nitrophenyl)sulfonylbenzene
CID 4034732
4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
CID 88780648
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
azane;3-nitrobenzenesulfonic acid
CID 158094440
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene?
The IUPAC name of 1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene (CID 154259440) is 1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene.
What is the SMILES notation for 1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene?
The canonical SMILES for 1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene is O=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene?
The InChIKey is SEBFPZPJGCGEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2NO4S/c13-11-5-4-10(7-12(11)14)20(18,19)9-3-1-2-8(6-9)15(16)17/h1-7H.
What are the key properties of 1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene?
1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene has a molecular weight of 332.16 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene is sourced from PubChem (CID 154259440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).