5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid

C14H8N2O8S2 — CID 6254

IUPAC5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKeyKIUMMUBSPKGMOY-UHFFFAOYSA-N
MW396.36 g/mol
LogP3.70
Rot. Bonds7

About 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid

5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid (PubChem CID 6254) has the molecular formula C14H8N2O8S2 and a molecular weight of 396.36 g/mol. Its IUPAC name is 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid
PubChem CID6254
Molecular FormulaC14H8N2O8S2
Molecular Weight396.36 g/mol
Exact Mass395.97
IUPAC Name5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKeyKIUMMUBSPKGMOY-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'}

Analyze 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid?
The IUPAC name of 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid (CID 6254) is 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid is O=C(O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid?
The InChIKey is KIUMMUBSPKGMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20).
What are the key properties of 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid?
5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-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 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid is sourced from PubChem (CID 6254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).