1,2,3-trichloro-4-nitro-5-[(3,4,5-trichloro-2-nitrophenyl)disulfanyl]benzene

C12H2Cl6N2O4S2 — CID 174649016

IUPAC1,2,3-trichloro-4-nitro-5-[(3,4,5-trichloro-2-nitrophenyl)disulfanyl]benzene
SMILESO=[N+]([O-])c1c(SSc2cc(Cl)c(Cl)c(Cl)c2[N+](=O)[O-])cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H2Cl6N2O4S2/c13-3-1-5(11(19(21)22)9(17)7(3)15)25-26-6-2-4(14)8(16)10(18)12(6)20(23)24/h1-2H
InChIKeyXRAUYDHUMJMIJR-UHFFFAOYSA-N
MW515.01 g/mol
LogP8.22
Rot. Bonds5

About 1,2,3-trichloro-4-nitro-5-[(3,4,5-trichloro-2-nitrophenyl)disulfanyl]benzene

1,2,3-trichloro-4-nitro-5-[(3,4,5-trichloro-2-nitrophenyl)disulfanyl]benzene (PubChem CID 174649016) has the molecular formula C12H2Cl6N2O4S2 and a molecular weight of 515.01 g/mol. Its IUPAC name is 1,2,3-trichloro-4-nitro-5-[(3,4,5-trichloro-2-nitrophenyl)disulfanyl]benzene.

Molecular Properties

Compound Name1,2,3-trichloro-4-nitro-5-[(3,4,5-trichloro-2-nitrophenyl)disulfanyl]benzene
PubChem CID174649016
Molecular FormulaC12H2Cl6N2O4S2
Molecular Weight515.01 g/mol
Exact Mass511.76
IUPAC Name1,2,3-trichloro-4-nitro-5-[(3,4,5-trichloro-2-nitrophenyl)disulfanyl]benzene
SMILESO=[N+]([O-])c1c(SSc2cc(Cl)c(Cl)c(Cl)c2[N+](=O)[O-])cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H2Cl6N2O4S2/c13-3-1-5(11(19(21)22)9(17)7(3)15)25-26-6-2-4(14)8(16)10(18)12(6)20(23)24/h1-2H
InChIKeyXRAUYDHUMJMIJR-UHFFFAOYSA-N
XLogP8.22
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.01
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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

1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
1,2,5-trichloro-4-methyl-3-nitrobenzene
CID 71376791
3,4,6-trichloro-2-nitroaniline
CID 3397577
4-chloro-5-fluoro-3-nitrobenzene-1,2-diol
CID 88756964
5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one
CID 54698129
6-[(1R)-1-amino-2-hydroxyethyl]-3,4-dichloro-2-nitrophenol
CID 66515856
1-chloro-5-methyl-3-methylsulfanyl-2-nitrobenzene
CID 130935670
1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene
CID 175351754
1,2,5-trichloro-4-ethenyl-3-nitrobenzene
CID 87078021
2,4-dichloro-1,5-difluoro-3-nitrobenzene
CID 10911296
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
6,7-dichloro-1,4-dimethyl-5-nitro-2,3-dihydroquinoxaline
CID 10891110

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-4-nitro-5-[(3,4,5-trichloro-2-nitrophenyl)disulfanyl]benzene?
The IUPAC name of 1,2,3-trichloro-4-nitro-5-[(3,4,5-trichloro-2-nitrophenyl)disulfanyl]benzene (CID 174649016) is 1,2,3-trichloro-4-nitro-5-[(3,4,5-trichloro-2-nitrophenyl)disulfanyl]benzene.
What is the SMILES notation for 1,2,3-trichloro-4-nitro-5-[(3,4,5-trichloro-2-nitrophenyl)disulfanyl]benzene?
The canonical SMILES for 1,2,3-trichloro-4-nitro-5-[(3,4,5-trichloro-2-nitrophenyl)disulfanyl]benzene is O=[N+]([O-])c1c(SSc2cc(Cl)c(Cl)c(Cl)c2[N+](=O)[O-])cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3-trichloro-4-nitro-5-[(3,4,5-trichloro-2-nitrophenyl)disulfanyl]benzene?
The InChIKey is XRAUYDHUMJMIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Cl6N2O4S2/c13-3-1-5(11(19(21)22)9(17)7(3)15)25-26-6-2-4(14)8(16)10(18)12(6)20(23)24/h1-2H.
What are the key properties of 1,2,3-trichloro-4-nitro-5-[(3,4,5-trichloro-2-nitrophenyl)disulfanyl]benzene?
1,2,3-trichloro-4-nitro-5-[(3,4,5-trichloro-2-nitrophenyl)disulfanyl]benzene has a molecular weight of 515.01 g/mol, XLogP of 8.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-4-nitro-5-[(3,4,5-trichloro-2-nitrophenyl)disulfanyl]benzene is sourced from PubChem (CID 174649016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).