1-chloro-2-[(2-chloro-5-nitrophenyl)disulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenesulfonyl chloride;ethane;iodoethane

C22H20Cl4IN3O8S3 — CID 161433651

IUPAC1-chloro-2-[(2-chloro-5-nitrophenyl)disulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenesulfonyl chloride;ethane;iodoethane
SMILESCC.CCI.O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Cl)c1.O=[N+]([O-])c1ccc(Cl)c(SSc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C12H6Cl2N2O4S2.C6H3Cl2NO4S.C2H5I.C2H6/c13-9-3-1-7(15(17)18)5-11(9)21-22-12-6-8(16(19)20)2-4-10(12)14;7-5-2-1-4(9(10)11)3-6(5)14(8,12)13;1-2-3;1-2/h1-6H;1-3H;2H2,1H3;1-2H3
InChIKeyVYITWTFXJQKVFX-UHFFFAOYSA-N
MW819.33 g/mol
LogP10.25
Rot. Bonds7

About 1-chloro-2-[(2-chloro-5-nitrophenyl)disulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenesulfonyl chloride;ethane;iodoethane

1-chloro-2-[(2-chloro-5-nitrophenyl)disulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenesulfonyl chloride;ethane;iodoethane (PubChem CID 161433651) has the molecular formula C22H20Cl4IN3O8S3 and a molecular weight of 819.33 g/mol. Its IUPAC name is 1-chloro-2-[(2-chloro-5-nitrophenyl)disulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenesulfonyl chloride;ethane;iodoethane.

Molecular Properties

Compound Name1-chloro-2-[(2-chloro-5-nitrophenyl)disulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenesulfonyl chloride;ethane;iodoethane
PubChem CID161433651
Molecular FormulaC22H20Cl4IN3O8S3
Molecular Weight819.33 g/mol
Exact Mass816.82
IUPAC Name1-chloro-2-[(2-chloro-5-nitrophenyl)disulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenesulfonyl chloride;ethane;iodoethane
SMILESCC.CCI.O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Cl)c1.O=[N+]([O-])c1ccc(Cl)c(SSc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C12H6Cl2N2O4S2.C6H3Cl2NO4S.C2H5I.C2H6/c13-9-3-1-7(15(17)18)5-11(9)21-22-12-6-8(16(19)20)2-4-10(12)14;7-5-2-1-4(9(10)11)3-6(5)14(8,12)13;1-2-3;1-2/h1-6H;1-3H;2H2,1H3;1-2H3
InChIKeyVYITWTFXJQKVFX-UHFFFAOYSA-N
XLogP10.25
TPSA163.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.33
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-nitrobenzenesulfonyl chloride
CID 87194881
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide
CID 2844050
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide
CID 104982011
2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501
tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride
CID 159735971
2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 64557047
N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide
CID 114265138
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide
CID 61045394
2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
CID 115325250
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
2-(dichloromethyl)-4-nitrobenzenesulfonyl chloride
CID 150269142

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(2-chloro-5-nitrophenyl)disulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenesulfonyl chloride;ethane;iodoethane?
The IUPAC name of 1-chloro-2-[(2-chloro-5-nitrophenyl)disulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenesulfonyl chloride;ethane;iodoethane (CID 161433651) is 1-chloro-2-[(2-chloro-5-nitrophenyl)disulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenesulfonyl chloride;ethane;iodoethane.
What is the SMILES notation for 1-chloro-2-[(2-chloro-5-nitrophenyl)disulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenesulfonyl chloride;ethane;iodoethane?
The canonical SMILES for 1-chloro-2-[(2-chloro-5-nitrophenyl)disulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenesulfonyl chloride;ethane;iodoethane is CC.CCI.O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Cl)c1.O=[N+]([O-])c1ccc(Cl)c(SSc2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of 1-chloro-2-[(2-chloro-5-nitrophenyl)disulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenesulfonyl chloride;ethane;iodoethane?
The InChIKey is VYITWTFXJQKVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N2O4S2.C6H3Cl2NO4S.C2H5I.C2H6/c13-9-3-1-7(15(17)18)5-11(9)21-22-12-6-8(16(19)20)2-4-10(12)14;7-5-2-1-4(9(10)11)3-6(5)14(8,12)13;1-2-3;1-2/h1-6H;1-3H;2H2,1H3;1-2H3.
What are the key properties of 1-chloro-2-[(2-chloro-5-nitrophenyl)disulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenesulfonyl chloride;ethane;iodoethane?
1-chloro-2-[(2-chloro-5-nitrophenyl)disulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenesulfonyl chloride;ethane;iodoethane has a molecular weight of 819.33 g/mol, XLogP of 10.25, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(2-chloro-5-nitrophenyl)disulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenesulfonyl chloride;ethane;iodoethane is sourced from PubChem (CID 161433651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).