2-nitro-4-(phenyldisulfanyl)benzoic acid

C13H9NO4S2 — CID 90208374

IUPAC2-nitro-4-(phenyldisulfanyl)benzoic acid
SMILESO=C(O)c1ccc(SSc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO4S2/c15-13(16)11-7-6-10(8-12(11)14(17)18)20-19-9-4-2-1-3-5-9/h1-8H,(H,15,16)
InChIKeyLFDAFCZGKYEKTL-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.09
Rot. Bonds5

About 2-nitro-4-(phenyldisulfanyl)benzoic acid

2-nitro-4-(phenyldisulfanyl)benzoic acid (PubChem CID 90208374) has the molecular formula C13H9NO4S2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-nitro-4-(phenyldisulfanyl)benzoic acid.

Molecular Properties

Compound Name2-nitro-4-(phenyldisulfanyl)benzoic acid
PubChem CID90208374
Molecular FormulaC13H9NO4S2
Molecular Weight307.35 g/mol
Exact Mass307.00
IUPAC Name2-nitro-4-(phenyldisulfanyl)benzoic acid
SMILESO=C(O)c1ccc(SSc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO4S2/c15-13(16)11-7-6-10(8-12(11)14(17)18)20-19-9-4-2-1-3-5-9/h1-8H,(H,15,16)
InChIKeyLFDAFCZGKYEKTL-UHFFFAOYSA-N
XLogP4.09
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid
CID 89373778
4-methylperoxysulfanyl-2-nitrobenzoic acid
CID 58981400
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
benzene;2-nitrobenzoic acid
CID 19891435
4-carboxy-3-nitrophenolate
CID 54708016
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
sodium;hydride;2-nitrobenzoic acid
CID 173210089
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
4-(2-formylphenyl)-2-nitrobenzoic acid
CID 53225128
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid
CID 100996196

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(phenyldisulfanyl)benzoic acid?
The IUPAC name of 2-nitro-4-(phenyldisulfanyl)benzoic acid (CID 90208374) is 2-nitro-4-(phenyldisulfanyl)benzoic acid.
What is the SMILES notation for 2-nitro-4-(phenyldisulfanyl)benzoic acid?
The canonical SMILES for 2-nitro-4-(phenyldisulfanyl)benzoic acid is O=C(O)c1ccc(SSc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-(phenyldisulfanyl)benzoic acid?
The InChIKey is LFDAFCZGKYEKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4S2/c15-13(16)11-7-6-10(8-12(11)14(17)18)20-19-9-4-2-1-3-5-9/h1-8H,(H,15,16).
What are the key properties of 2-nitro-4-(phenyldisulfanyl)benzoic acid?
2-nitro-4-(phenyldisulfanyl)benzoic acid has a molecular weight of 307.35 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(phenyldisulfanyl)benzoic acid is sourced from PubChem (CID 90208374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).