4-hydroxy-3-nitronaphthalene-1-sulfonic acid

C10H7NO6S — CID 3018258

IUPAC4-hydroxy-3-nitronaphthalene-1-sulfonic acid
SMILESO=[N+]([O-])c1cc(S(=O)(=O)O)c2ccccc2c1O
InChIInChI=1S/C10H7NO6S/c12-10-7-4-2-1-3-6(7)9(18(15,16)17)5-8(10)11(13)14/h1-5,12H,(H,15,16,17)
InChIKeyXSXPMEFGYQQBHC-UHFFFAOYSA-N
MW269.23 g/mol
LogP1.70
Rot. Bonds2

About 4-hydroxy-3-nitronaphthalene-1-sulfonic acid

4-hydroxy-3-nitronaphthalene-1-sulfonic acid (PubChem CID 3018258) has the molecular formula C10H7NO6S and a molecular weight of 269.23 g/mol. Its IUPAC name is 4-hydroxy-3-nitronaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-nitronaphthalene-1-sulfonic acid
PubChem CID3018258
Molecular FormulaC10H7NO6S
Molecular Weight269.23 g/mol
Exact Mass269.00
IUPAC Name4-hydroxy-3-nitronaphthalene-1-sulfonic acid
SMILESO=[N+]([O-])c1cc(S(=O)(=O)O)c2ccccc2c1O
InChIInChI=1S/C10H7NO6S/c12-10-7-4-2-1-3-6(7)9(18(15,16)17)5-8(10)11(13)14/h1-5,12H,(H,15,16,17)
InChIKeyXSXPMEFGYQQBHC-UHFFFAOYSA-N
XLogP1.70
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 135727413
4-bromo-2-nitronaphthalen-1-ol
CID 11572534
3-chloro-4-hydroxynaphthalene-1-sulfonic acid
CID 87294713
4-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348337
3-cyano-4-hydroxynaphthalene-1-sulfonic acid
CID 154164129
3-hydroxy-4-[(3-methyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 136855701
sodium;3-amino-4-hydroxynaphthalene-1-sulfonic acid;hydride
CID 173284943
4-nitronaphthalene-1,2-diol
CID 54339442
4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 135748491
2-nitronaphthalene-1,5-disulfonic acid
CID 20525555
lithium;hydride;8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid
CID 173446048
3-acetyl-4-hydroxynaphthalene-1-sulfonic acid
CID 121013601

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-nitronaphthalene-1-sulfonic acid?
The IUPAC name of 4-hydroxy-3-nitronaphthalene-1-sulfonic acid (CID 3018258) is 4-hydroxy-3-nitronaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-hydroxy-3-nitronaphthalene-1-sulfonic acid?
The canonical SMILES for 4-hydroxy-3-nitronaphthalene-1-sulfonic acid is O=[N+]([O-])c1cc(S(=O)(=O)O)c2ccccc2c1O.
What is the InChIKey of 4-hydroxy-3-nitronaphthalene-1-sulfonic acid?
The InChIKey is XSXPMEFGYQQBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO6S/c12-10-7-4-2-1-3-6(7)9(18(15,16)17)5-8(10)11(13)14/h1-5,12H,(H,15,16,17).
What are the key properties of 4-hydroxy-3-nitronaphthalene-1-sulfonic acid?
4-hydroxy-3-nitronaphthalene-1-sulfonic acid has a molecular weight of 269.23 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-nitronaphthalene-1-sulfonic acid is sourced from PubChem (CID 3018258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).