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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Related Compounds

4-methoxy-2,5-bis(2-methylphenyl)benzenesulfonate
CID 22306867
1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate
CID 59448190
bis(2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate);palladium(2+)
CID 162373258
2-bis[2-(2,6-dimethoxyphenyl)phenyl]phosphanylbenzenesulfonate;carbanide;palladium(2+);pyridine
CID 25041913
5-methoxy-2-(2-methoxyphenyl)-1,3-dimethylbenzene
CID 173290629
2-methoxy-4,5-dimethyl-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 40921810
sodium 3-ethyl-4-methoxy-6-propan-2-ylazulene-1-sulfonate
CID 23713537
(2-bromophenyl) 2-methoxy-4,5-dimethylbenzenesulfonate
CID 7574263
3-(2-methoxyphenyl)-4-methylbenzenesulfonyl chloride
CID 82308085
1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene
CID 117031955
sodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride
CID 139114968
2-methylbenzenesulfonate;tetramethylphosphanium
CID 22725746

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).