azulene-1-sulfonic acid

C20H16O6S2 — CID 159727462

IUPACazulene-1-sulfonic acid
SMILESO=S(=O)(O)c1ccc2cccccc1-2.O=S(=O)(O)c1ccc2cccccc1-2
InChIInChI=1S/2C10H8O3S/c2*11-14(12,13)10-7-6-8-4-2-1-3-5-9(8)10/h2*1-7H,(H,11,12,13)
InChIKeyNAUWDZBVOYLSQR-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.08
Rot. Bonds2

About azulene-1-sulfonic acid

azulene-1-sulfonic acid (PubChem CID 159727462) has the molecular formula C20H16O6S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is azulene-1-sulfonic acid.

Molecular Properties

Compound Nameazulene-1-sulfonic acid
PubChem CID159727462
Molecular FormulaC20H16O6S2
Molecular Weight416.48 g/mol
Exact Mass416.04
IUPAC Nameazulene-1-sulfonic acid
SMILESO=S(=O)(O)c1ccc2cccccc1-2.O=S(=O)(O)c1ccc2cccccc1-2
InChIInChI=1S/2C10H8O3S/c2*11-14(12,13)10-7-6-8-4-2-1-3-5-9(8)10/h2*1-7H,(H,11,12,13)
InChIKeyNAUWDZBVOYLSQR-UHFFFAOYSA-N
XLogP4.08
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-phenylphenyl)benzenesulfonic acid
CID 19793885
5-fluoro-2-phenylbenzenesulfonic acid
CID 18324012
2,5-dihydroxy-4-phenylbenzenesulfonic acid
CID 168873086
2-(3-aminophenyl)benzenesulfonic acid
CID 151953907
disodium;hydride;2-[(E)-2-(2-phenylphenyl)ethenyl]benzenesulfonic acid
CID 173092772
2-hydroxy-6-phenylbenzenesulfonic acid
CID 19033639
propan-2-yl azulene-1-sulfonate
CID 154190789
chromium(6+);hexakis(octalene-1-sulfonate)
CID 157485438
2-(1-acetyl-3-phenylazirin-2-yl)benzenesulfonic acid
CID 87701047
4-[(E)-2-nitroethenyl]-2-phenylbenzenesulfonic acid
CID 142898816
sodium;2,5-dibromo-4-phenylbenzenesulfonic acid;hydride
CID 173085882
4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
CID 15258357

Frequently Asked Questions

What is the IUPAC name of azulene-1-sulfonic acid?
The IUPAC name of azulene-1-sulfonic acid (CID 159727462) is azulene-1-sulfonic acid.
What is the SMILES notation for azulene-1-sulfonic acid?
The canonical SMILES for azulene-1-sulfonic acid is O=S(=O)(O)c1ccc2cccccc1-2.O=S(=O)(O)c1ccc2cccccc1-2.
What is the InChIKey of azulene-1-sulfonic acid?
The InChIKey is NAUWDZBVOYLSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8O3S/c2*11-14(12,13)10-7-6-8-4-2-1-3-5-9(8)10/h2*1-7H,(H,11,12,13).
What are the key properties of azulene-1-sulfonic acid?
azulene-1-sulfonic acid has a molecular weight of 416.48 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azulene-1-sulfonic acid is sourced from PubChem (CID 159727462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).