azulene-1-sulfonic acid;hydrate

C10H10O4S — CID 135398178

IUPACazulene-1-sulfonic acid;hydrate
SMILESO.O=S(=O)(O)c1ccc2cccccc1-2
InChIInChI=1S/C10H8O3S.H2O/c11-14(12,13)10-7-6-8-4-2-1-3-5-9(8)10;/h1-7H,(H,11,12,13);1H2
InChIKeyLFPNVWLDXGBVPQ-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.21
Rot. Bonds1

About azulene-1-sulfonic acid;hydrate

azulene-1-sulfonic acid;hydrate (PubChem CID 135398178) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is azulene-1-sulfonic acid;hydrate.

Molecular Properties

Compound Nameazulene-1-sulfonic acid;hydrate
PubChem CID135398178
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Nameazulene-1-sulfonic acid;hydrate
SMILESO.O=S(=O)(O)c1ccc2cccccc1-2
InChIInChI=1S/C10H8O3S.H2O/c11-14(12,13)10-7-6-8-4-2-1-3-5-9(8)10;/h1-7H,(H,11,12,13);1H2
InChIKeyLFPNVWLDXGBVPQ-UHFFFAOYSA-N
XLogP1.21
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azulene-1-sulfonic acid;hydrate?
The IUPAC name of azulene-1-sulfonic acid;hydrate (CID 135398178) is azulene-1-sulfonic acid;hydrate.
What is the SMILES notation for azulene-1-sulfonic acid;hydrate?
The canonical SMILES for azulene-1-sulfonic acid;hydrate is O.O=S(=O)(O)c1ccc2cccccc1-2.
What is the InChIKey of azulene-1-sulfonic acid;hydrate?
The InChIKey is LFPNVWLDXGBVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3S.H2O/c11-14(12,13)10-7-6-8-4-2-1-3-5-9(8)10;/h1-7H,(H,11,12,13);1H2.
What are the key properties of azulene-1-sulfonic acid;hydrate?
azulene-1-sulfonic acid;hydrate has a molecular weight of 226.25 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azulene-1-sulfonic acid;hydrate is sourced from PubChem (CID 135398178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).