1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene

C12H8N2O6S2 — CID 154099704

IUPAC1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene
SMILESO=[N+]([O-])c1cccc(S(=O)S(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H8N2O6S2/c15-13(16)9-3-1-5-11(7-9)21(19)22(20)12-6-2-4-10(8-12)14(17)18/h1-8H
InChIKeyQAVGQUAZFYHSOV-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.33
Rot. Bonds5

About 1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene

1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene (PubChem CID 154099704) has the molecular formula C12H8N2O6S2 and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene.

Molecular Properties

Compound Name1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene
PubChem CID154099704
Molecular FormulaC12H8N2O6S2
Molecular Weight340.34 g/mol
Exact Mass339.98
IUPAC Name1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene
SMILESO=[N+]([O-])c1cccc(S(=O)S(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H8N2O6S2/c15-13(16)9-3-1-5-11(7-9)21(19)22(20)12-6-2-4-10(8-12)14(17)18/h1-8H
InChIKeyQAVGQUAZFYHSOV-UHFFFAOYSA-N
XLogP2.33
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitrobenzenesulfinyl chloride
CID 58597650
1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene
CID 35581101
CID 174796132
CID 174796132
2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene
CID 154146462
1-fluoro-3-nitrobenzene;sulfur trioxide
CID 167661335
(3-nitrophenyl)phosphane
CID 101369545
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-methyl-3-nitrobenzene
CID 7422
oxiran-2-ylmethyl 3-nitrobenzenesulfinate
CID 142598067
CID 70927123
CID 70927123
1-nitro-3-(sulfinatoamino)benzene
CID 57069908
1-bromo-3-nitrobenzene;zinc
CID 159421870

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene?
The IUPAC name of 1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene (CID 154099704) is 1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene.
What is the SMILES notation for 1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene?
The canonical SMILES for 1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene is O=[N+]([O-])c1cccc(S(=O)S(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene?
The InChIKey is QAVGQUAZFYHSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O6S2/c15-13(16)9-3-1-5-11(7-9)21(19)22(20)12-6-2-4-10(8-12)14(17)18/h1-8H.
What are the key properties of 1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene?
1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene has a molecular weight of 340.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene is sourced from PubChem (CID 154099704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).