1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene

C24H14N4O10S2 — CID 87179258

IUPAC1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc(Oc2ccccc2SSc2ccccc2Oc2cccc([N+](=O)[O-])c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C24H14N4O10S2/c29-25(30)15-7-5-11-19(23(15)27(33)34)37-17-9-1-3-13-21(17)39-40-22-14-4-2-10-18(22)38-20-12-6-8-16(26(31)32)24(20)28(35)36/h1-14H
InChIKeyGFYMSULJUCDRAH-UHFFFAOYSA-N
MW582.53 g/mol
LogP7.70
Rot. Bonds11

About 1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene

1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene (PubChem CID 87179258) has the molecular formula C24H14N4O10S2 and a molecular weight of 582.53 g/mol. Its IUPAC name is 1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene.

Molecular Properties

Compound Name1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene
PubChem CID87179258
Molecular FormulaC24H14N4O10S2
Molecular Weight582.53 g/mol
Exact Mass582.02
IUPAC Name1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc(Oc2ccccc2SSc2ccccc2Oc2cccc([N+](=O)[O-])c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C24H14N4O10S2/c29-25(30)15-7-5-11-19(23(15)27(33)34)37-17-9-1-3-13-21(17)39-40-22-14-4-2-10-18(22)38-20-12-6-8-16(26(31)32)24(20)28(35)36/h1-14H
InChIKeyGFYMSULJUCDRAH-UHFFFAOYSA-N
XLogP7.70
TPSA191.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.53
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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

3-nitro-2-[2-[[2-[(3-nitro-2-pyridinyl)oxy]phenyl]disulfanyl]phenoxy]pyridine
CID 618978
1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene
CID 154083486
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
1-hydroperoxy-2,3-dinitrobenzene
CID 174901589
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193
1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene
CID 113458813
1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 19836380
hydrazine;1,2,3-trinitrobenzene
CID 174855794
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
3-(2-methyl-3-nitrophenoxy)-2-nitroaniline
CID 80875915
1,2-dinitro-3-propan-2-ylbenzene
CID 14670542
1-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene?
The IUPAC name of 1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene (CID 87179258) is 1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene.
What is the SMILES notation for 1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene?
The canonical SMILES for 1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene is O=[N+]([O-])c1cccc(Oc2ccccc2SSc2ccccc2Oc2cccc([N+](=O)[O-])c2[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene?
The InChIKey is GFYMSULJUCDRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N4O10S2/c29-25(30)15-7-5-11-19(23(15)27(33)34)37-17-9-1-3-13-21(17)39-40-22-14-4-2-10-18(22)38-20-12-6-8-16(26(31)32)24(20)28(35)36/h1-14H.
What are the key properties of 1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene?
1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene has a molecular weight of 582.53 g/mol, XLogP of 7.70, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene is sourced from PubChem (CID 87179258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).