2-formyl-6-nitro-4-sulfobenzoic acid

C8H5NO8S — CID 56633697

IUPAC2-formyl-6-nitro-4-sulfobenzoic acid
SMILESO=Cc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C8H5NO8S/c10-3-4-1-5(18(15,16)17)2-6(9(13)14)7(4)8(11)12/h1-3H,(H,11,12)(H,15,16,17)
InChIKeyIGLMGQMVBDSXAC-UHFFFAOYSA-N
MW275.19 g/mol
LogP0.35
Rot. Bonds4

About 2-formyl-6-nitro-4-sulfobenzoic acid

2-formyl-6-nitro-4-sulfobenzoic acid (PubChem CID 56633697) has the molecular formula C8H5NO8S and a molecular weight of 275.19 g/mol. Its IUPAC name is 2-formyl-6-nitro-4-sulfobenzoic acid.

Molecular Properties

Compound Name2-formyl-6-nitro-4-sulfobenzoic acid
PubChem CID56633697
Molecular FormulaC8H5NO8S
Molecular Weight275.19 g/mol
Exact Mass274.97
IUPAC Name2-formyl-6-nitro-4-sulfobenzoic acid
SMILESO=Cc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C8H5NO8S/c10-3-4-1-5(18(15,16)17)2-6(9(13)14)7(4)8(11)12/h1-3H,(H,11,12)(H,15,16,17)
InChIKeyIGLMGQMVBDSXAC-UHFFFAOYSA-N
XLogP0.35
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
CID 131880892
CID 131880892
3,4-dinitrobenzenesulfonic acid
CID 21271067
4-fluoro-2-formyl-6-nitrobenzoyl chloride
CID 171014702
2,4,6-trinitrobenzoic acid
CID 8518
4-formamido-3-nitrobenzenesulfonic acid
CID 168651241
2-acetyl-5-chloro-3-nitrobenzaldehyde
CID 171004621
azane;2,4,6-trinitrobenzoic acid
CID 173315139
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
3-bromo-4-methyl-5-nitrobenzenesulfonic acid
CID 141287889
azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid
CID 170846694

Frequently Asked Questions

What is the IUPAC name of 2-formyl-6-nitro-4-sulfobenzoic acid?
The IUPAC name of 2-formyl-6-nitro-4-sulfobenzoic acid (CID 56633697) is 2-formyl-6-nitro-4-sulfobenzoic acid.
What is the SMILES notation for 2-formyl-6-nitro-4-sulfobenzoic acid?
The canonical SMILES for 2-formyl-6-nitro-4-sulfobenzoic acid is O=Cc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-formyl-6-nitro-4-sulfobenzoic acid?
The InChIKey is IGLMGQMVBDSXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO8S/c10-3-4-1-5(18(15,16)17)2-6(9(13)14)7(4)8(11)12/h1-3H,(H,11,12)(H,15,16,17).
What are the key properties of 2-formyl-6-nitro-4-sulfobenzoic acid?
2-formyl-6-nitro-4-sulfobenzoic acid has a molecular weight of 275.19 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-6-nitro-4-sulfobenzoic acid is sourced from PubChem (CID 56633697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).