2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid

C14H8N2O8S2 — CID 22227745

IUPAC2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1SSc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C14H8N2O8S2/c17-13(18)9-3-1-7(15(21)22)5-11(9)25-26-12-6-8(16(23)24)2-4-10(12)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKeyZINGLJGGHAKWJB-UHFFFAOYSA-N
MW396.36 g/mol
LogP3.70
Rot. Bonds7

About 2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid

2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid (PubChem CID 22227745) has the molecular formula C14H8N2O8S2 and a molecular weight of 396.36 g/mol. Its IUPAC name is 2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
PubChem CID22227745
Molecular FormulaC14H8N2O8S2
Molecular Weight396.36 g/mol
Exact Mass395.97
IUPAC Name2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1SSc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C14H8N2O8S2/c17-13(18)9-3-1-7(15(21)22)5-11(9)25-26-12-6-8(16(23)24)2-4-10(12)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKeyZINGLJGGHAKWJB-UHFFFAOYSA-N
XLogP3.70
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

bis(4-nitrophthalic acid);zirconium
CID 5176883
2-(2-carboxy-5-nitrophenyl)propanedioic acid
CID 10707057
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid
CID 66104410
2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
CID 114790123
2-cyano-4-nitrobenzoic acid
CID 14468708
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid
CID 87533426
2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid
CID 46867676
2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-4-nitrobenzoic acid
CID 100974963
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoic acid
CID 104602672

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid?
The IUPAC name of 2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid (CID 22227745) is 2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid?
The canonical SMILES for 2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1SSc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid?
The InChIKey is ZINGLJGGHAKWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O8S2/c17-13(18)9-3-1-7(15(21)22)5-11(9)25-26-12-6-8(16(23)24)2-4-10(12)14(19)20/h1-6H,(H,17,18)(H,19,20).
What are the key properties of 2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid?
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid has a molecular weight of 396.36 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid is sourced from PubChem (CID 22227745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).