sodium 4-methoxy-3-methylazulene-1-sulfonate

C12H11NaO4S — CID 23690666

IUPACsodium 4-methoxy-3-methylazulene-1-sulfonate
SMILESCOc1ccccc2c(S(=O)(=O)[O-])cc(C)c1-2.[Na+]
InChIInChI=1S/C12H12O4S.Na/c1-8-7-11(17(13,14)15)9-5-3-4-6-10(16-2)12(8)9;/h3-7H,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyRJLOZMFQQISKDR-UHFFFAOYSA-M
MW274.27 g/mol
LogP-0.98
Rot. Bonds2

About sodium 4-methoxy-3-methylazulene-1-sulfonate

sodium 4-methoxy-3-methylazulene-1-sulfonate (PubChem CID 23690666) has the molecular formula C12H11NaO4S and a molecular weight of 274.27 g/mol. Its IUPAC name is sodium 4-methoxy-3-methylazulene-1-sulfonate.

Molecular Properties

Compound Namesodium 4-methoxy-3-methylazulene-1-sulfonate
PubChem CID23690666
Molecular FormulaC12H11NaO4S
Molecular Weight274.27 g/mol
Exact Mass274.03
IUPAC Namesodium 4-methoxy-3-methylazulene-1-sulfonate
SMILESCOc1ccccc2c(S(=O)(=O)[O-])cc(C)c1-2.[Na+]
InChIInChI=1S/C12H12O4S.Na/c1-8-7-11(17(13,14)15)9-5-3-4-6-10(16-2)12(8)9;/h3-7H,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyRJLOZMFQQISKDR-UHFFFAOYSA-M
XLogP-0.98
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-methoxy-3-methylazulene-1-sulfonate?
The IUPAC name of sodium 4-methoxy-3-methylazulene-1-sulfonate (CID 23690666) is sodium 4-methoxy-3-methylazulene-1-sulfonate.
What is the SMILES notation for sodium 4-methoxy-3-methylazulene-1-sulfonate?
The canonical SMILES for sodium 4-methoxy-3-methylazulene-1-sulfonate is COc1ccccc2c(S(=O)(=O)[O-])cc(C)c1-2.[Na+].
What is the InChIKey of sodium 4-methoxy-3-methylazulene-1-sulfonate?
The InChIKey is RJLOZMFQQISKDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12O4S.Na/c1-8-7-11(17(13,14)15)9-5-3-4-6-10(16-2)12(8)9;/h3-7H,1-2H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 4-methoxy-3-methylazulene-1-sulfonate?
sodium 4-methoxy-3-methylazulene-1-sulfonate has a molecular weight of 274.27 g/mol, XLogP of -0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methoxy-3-methylazulene-1-sulfonate is sourced from PubChem (CID 23690666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).