sodium;azulene-1-sulfonate;hydrate

C10H9NaO4S — CID 71572020

IUPACsodium;azulene-1-sulfonate;hydrate
SMILESO.O=S(=O)([O-])c1ccc2cccccc1-2.[Na+]
InChIInChI=1S/C10H8O3S.Na.H2O/c11-14(12,13)10-7-6-8-4-2-1-3-5-9(8)10;;/h1-7H,(H,11,12,13);;1H2/q;+1;/p-1
InChIKeyYPSURXWRBACOSE-UHFFFAOYSA-M
MW248.24 g/mol
LogP-2.13
Rot. Bonds1

About sodium;azulene-1-sulfonate;hydrate

sodium;azulene-1-sulfonate;hydrate (PubChem CID 71572020) has the molecular formula C10H9NaO4S and a molecular weight of 248.24 g/mol. Its IUPAC name is sodium;azulene-1-sulfonate;hydrate.

Molecular Properties

Compound Namesodium;azulene-1-sulfonate;hydrate
PubChem CID71572020
Molecular FormulaC10H9NaO4S
Molecular Weight248.24 g/mol
Exact Mass248.01
IUPAC Namesodium;azulene-1-sulfonate;hydrate
SMILESO.O=S(=O)([O-])c1ccc2cccccc1-2.[Na+]
InChIInChI=1S/C10H8O3S.Na.H2O/c11-14(12,13)10-7-6-8-4-2-1-3-5-9(8)10;;/h1-7H,(H,11,12,13);;1H2/q;+1;/p-1
InChIKeyYPSURXWRBACOSE-UHFFFAOYSA-M
XLogP-2.13
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-2.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 sodium;azulene-1-sulfonate;hydrate?
The IUPAC name of sodium;azulene-1-sulfonate;hydrate (CID 71572020) is sodium;azulene-1-sulfonate;hydrate.
What is the SMILES notation for sodium;azulene-1-sulfonate;hydrate?
The canonical SMILES for sodium;azulene-1-sulfonate;hydrate is O.O=S(=O)([O-])c1ccc2cccccc1-2.[Na+].
What is the InChIKey of sodium;azulene-1-sulfonate;hydrate?
The InChIKey is YPSURXWRBACOSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8O3S.Na.H2O/c11-14(12,13)10-7-6-8-4-2-1-3-5-9(8)10;;/h1-7H,(H,11,12,13);;1H2/q;+1;/p-1.
What are the key properties of sodium;azulene-1-sulfonate;hydrate?
sodium;azulene-1-sulfonate;hydrate has a molecular weight of 248.24 g/mol, XLogP of -2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;azulene-1-sulfonate;hydrate is sourced from PubChem (CID 71572020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).