4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid

C14H8N2O7S2 — CID 89373778

IUPAC4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid
SMILESO=Cc1ccc(SSc2ccc(C(=O)O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H8N2O7S2/c17-7-8-1-2-9(5-12(8)15(20)21)24-25-10-3-4-11(14(18)19)13(6-10)16(22)23/h1-7H,(H,18,19)
InChIKeyGZOBNKZZOIZQIX-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.81
Rot. Bonds7

About 4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid

4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid (PubChem CID 89373778) has the molecular formula C14H8N2O7S2 and a molecular weight of 380.36 g/mol. Its IUPAC name is 4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid
PubChem CID89373778
Molecular FormulaC14H8N2O7S2
Molecular Weight380.36 g/mol
Exact Mass379.98
IUPAC Name4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid
SMILESO=Cc1ccc(SSc2ccc(C(=O)O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H8N2O7S2/c17-7-8-1-2-9(5-12(8)15(20)21)24-25-10-3-4-11(14(18)19)13(6-10)16(22)23/h1-7H,(H,18,19)
InChIKeyGZOBNKZZOIZQIX-UHFFFAOYSA-N
XLogP3.81
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-nitro-4-(phenyldisulfanyl)benzoic acid
CID 90208374
4-(2-formylphenyl)-2-nitrobenzoic acid
CID 53225128
4-carboxy-3-nitrophenolate
CID 54708016
4-methylperoxysulfanyl-2-nitrobenzoic acid
CID 58981400
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
4-isocyanato-2-nitrobenzoic acid
CID 169352220
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid
CID 100996196
phenyl 4-formyl-3-nitrobenzenesulfonate
CID 174286342
2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid
CID 171027654
4-tert-butyl-2-nitrobenzaldehyde
CID 77174841

Frequently Asked Questions

What is the IUPAC name of 4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid?
The IUPAC name of 4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid (CID 89373778) is 4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid?
The canonical SMILES for 4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid is O=Cc1ccc(SSc2ccc(C(=O)O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid?
The InChIKey is GZOBNKZZOIZQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O7S2/c17-7-8-1-2-9(5-12(8)15(20)21)24-25-10-3-4-11(14(18)19)13(6-10)16(22)23/h1-7H,(H,18,19).
What are the key properties of 4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid?
4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid has a molecular weight of 380.36 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid is sourced from PubChem (CID 89373778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).