2-chloro-4-nitro-1-(4-nitrophenyl)sulfanylbenzene

C12H7ClN2O4S — CID 118723744

IUPAC2-chloro-4-nitro-1-(4-nitrophenyl)sulfanylbenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C12H7ClN2O4S/c13-11-7-9(15(18)19)3-6-12(11)20-10-4-1-8(2-5-10)14(16)17/h1-7H
InChIKeyAWPRSEBJVLJSJQ-UHFFFAOYSA-N
MW310.72 g/mol
LogP4.31
Rot. Bonds4

About 2-chloro-4-nitro-1-(4-nitrophenyl)sulfanylbenzene

2-chloro-4-nitro-1-(4-nitrophenyl)sulfanylbenzene (PubChem CID 118723744) has the molecular formula C12H7ClN2O4S and a molecular weight of 310.72 g/mol. Its IUPAC name is 2-chloro-4-nitro-1-(4-nitrophenyl)sulfanylbenzene.

Molecular Properties

Compound Name2-chloro-4-nitro-1-(4-nitrophenyl)sulfanylbenzene
PubChem CID118723744
Molecular FormulaC12H7ClN2O4S
Molecular Weight310.72 g/mol
Exact Mass309.98
IUPAC Name2-chloro-4-nitro-1-(4-nitrophenyl)sulfanylbenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C12H7ClN2O4S/c13-11-7-9(15(18)19)3-6-12(11)20-10-4-1-8(2-5-10)14(16)17/h1-7H
InChIKeyAWPRSEBJVLJSJQ-UHFFFAOYSA-N
XLogP4.31
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 54.31
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

Benzene, 1,1'-thiobis[4-nitro-
CID 14655
1-Benzenesulfonyl-4-chloro-2-nitro-benzene
CID 291461
4-Chloro-2-nitro-1-(phenylthio)benzene
CID 376977
4-Chloro-4'-nitrodiphenyl sulfide
CID 140869
2-Chloro-4-nitrobenzene-1-thiol
CID 305730
1-(4-Chlorophenyl)sulfanyl-2-nitrobenzene
CID 365394
2-Chloro-4-nitro-1-phenylsulfanyl-benzene
CID 2806991
2-(4-Chloro-2-nitro-phenylsulfanyl)-phenylamine
CID 2807179
4-Chlorophenyl 2,4-dinitrophenyl sulfide
CID 459028
4-(4-Chloro-2-nitrophenyl)sulfanylaniline
CID 14531504
4-(4-Aminophenyl)sulfanyl-3-chloroaniline
CID 17834549
2-Chloro-4-nitrophenyl 2-thienyl sulphide
CID 18967579

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-1-(4-nitrophenyl)sulfanylbenzene?
The IUPAC name of 2-chloro-4-nitro-1-(4-nitrophenyl)sulfanylbenzene (CID 118723744) is 2-chloro-4-nitro-1-(4-nitrophenyl)sulfanylbenzene.
What is the SMILES notation for 2-chloro-4-nitro-1-(4-nitrophenyl)sulfanylbenzene?
The canonical SMILES for 2-chloro-4-nitro-1-(4-nitrophenyl)sulfanylbenzene is O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-chloro-4-nitro-1-(4-nitrophenyl)sulfanylbenzene?
The InChIKey is AWPRSEBJVLJSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O4S/c13-11-7-9(15(18)19)3-6-12(11)20-10-4-1-8(2-5-10)14(16)17/h1-7H.
What are the key properties of 2-chloro-4-nitro-1-(4-nitrophenyl)sulfanylbenzene?
2-chloro-4-nitro-1-(4-nitrophenyl)sulfanylbenzene has a molecular weight of 310.72 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-1-(4-nitrophenyl)sulfanylbenzene is sourced from PubChem (CID 118723744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).