formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene

C13H10N2O6S2 — CID 158646352

IUPACformic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene
SMILESO=CO.O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C12H8N2O4S2.CH2O2/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18;2-1-3/h1-8H;1H,(H,2,3)
InChIKeyIBACIGBFLWFABC-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.00
Rot. Bonds5

About formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene

formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene (PubChem CID 158646352) has the molecular formula C13H10N2O6S2 and a molecular weight of 354.37 g/mol. Its IUPAC name is formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene.

Molecular Properties

Compound Nameformic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene
PubChem CID158646352
Molecular FormulaC13H10N2O6S2
Molecular Weight354.37 g/mol
Exact Mass354.00
IUPAC Nameformic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene
SMILESO=CO.O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C12H8N2O4S2.CH2O2/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18;2-1-3/h1-8H;1H,(H,2,3)
InChIKeyIBACIGBFLWFABC-UHFFFAOYSA-N
XLogP4.00
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
CID 11090037
1-nitro-4-(propan-2-yldisulfanyl)benzene
CID 25001881
azane;formic acid;4-nitroaniline
CID 175013455
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
(2R)-2-amino-3-sulfanylpropanoic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene
CID 86640149
1-ethynylsulfanyl-4-nitrobenzene
CID 69460763
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
1-nitro-4-prop-1-en-2-ylsulfanylbenzene
CID 57106376
1,4-dinitrobenzene;nitrous acid
CID 174371180
4-nitrophenol
CID 88714583
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646

Frequently Asked Questions

What is the IUPAC name of formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene?
The IUPAC name of formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene (CID 158646352) is formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene.
What is the SMILES notation for formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene?
The canonical SMILES for formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene is O=CO.O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene?
The InChIKey is IBACIGBFLWFABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4S2.CH2O2/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18;2-1-3/h1-8H;1H,(H,2,3).
What are the key properties of formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene?
formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene has a molecular weight of 354.37 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene is sourced from PubChem (CID 158646352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).