2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene

C28H12F12N4O16S8 — CID 158309077

IUPAC2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1SSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1SSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/2C14H6F6N2O8S4/c2*15-13(16,17)33(27,28)7-1-3-11(9(5-7)21(23)24)31-32-12-4-2-8(6-10(12)22(25)26)34(29,30)14(18,19)20/h2*1-6H
InChIKeyGNLKIPWVZSNKLW-UHFFFAOYSA-N
MW1144.93 g/mol
LogP9.78
Rot. Bonds14

About 2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene

2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene (PubChem CID 158309077) has the molecular formula C28H12F12N4O16S8 and a molecular weight of 1144.93 g/mol. Its IUPAC name is 2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene
PubChem CID158309077
Molecular FormulaC28H12F12N4O16S8
Molecular Weight1144.93 g/mol
Exact Mass1143.78
IUPAC Name2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1SSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1SSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/2C14H6F6N2O8S4/c2*15-13(16,17)33(27,28)7-1-3-11(9(5-7)21(23)24)31-32-12-4-2-8(6-10(12)22(25)26)34(29,30)14(18,19)20/h2*1-6H
InChIKeyGNLKIPWVZSNKLW-UHFFFAOYSA-N
XLogP9.78
TPSA309.12 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.93
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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

2,6-dinitro-4-(trifluoromethylsulfonyl)phenol
CID 15607727
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
CID 13238249
2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene
CID 2304981
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292
N-(1-adamantylmethyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetamide
CID 4841846
2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid
CID 11863376
N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
CID 133381236
4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 61030717
1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene
CID 2909341
4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene
CID 7778861

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene (CID 158309077) is 2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene is O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1SSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1SSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene?
The InChIKey is GNLKIPWVZSNKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H6F6N2O8S4/c2*15-13(16,17)33(27,28)7-1-3-11(9(5-7)21(23)24)31-32-12-4-2-8(6-10(12)22(25)26)34(29,30)14(18,19)20/h2*1-6H.
What are the key properties of 2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene?
2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene has a molecular weight of 1144.93 g/mol, XLogP of 9.78, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 158309077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).