sodium 4-ethyl-2-methoxybenzenesulfonate

C9H11NaO4S — CID 140661935

IUPACsodium 4-ethyl-2-methoxybenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)[O-])c(OC)c1.[Na+]
InChIInChI=1S/C9H12O4S.Na/c1-3-7-4-5-9(14(10,11)12)8(6-7)13-2;/h4-6H,3H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyVLGYXPOQMXAIPC-UHFFFAOYSA-M
MW238.24 g/mol
LogP-1.83
Rot. Bonds3

About sodium 4-ethyl-2-methoxybenzenesulfonate

sodium 4-ethyl-2-methoxybenzenesulfonate (PubChem CID 140661935) has the molecular formula C9H11NaO4S and a molecular weight of 238.24 g/mol. Its IUPAC name is sodium 4-ethyl-2-methoxybenzenesulfonate.

Molecular Properties

Compound Namesodium 4-ethyl-2-methoxybenzenesulfonate
PubChem CID140661935
Molecular FormulaC9H11NaO4S
Molecular Weight238.24 g/mol
Exact Mass238.03
IUPAC Namesodium 4-ethyl-2-methoxybenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)[O-])c(OC)c1.[Na+]
InChIInChI=1S/C9H12O4S.Na/c1-3-7-4-5-9(14(10,11)12)8(6-7)13-2;/h4-6H,3H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyVLGYXPOQMXAIPC-UHFFFAOYSA-M
XLogP-1.83
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-1.83
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

sodium 4-formyl-2-methoxybenzenesulfonate
CID 134891952
sodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate
CID 170867429
N-[(3,4-dimethoxyphenyl)methyl]-N,4-diethylbenzenesulfonamide
CID 8801363
sodium 6-ethylnaphthalene-2-sulfonate
CID 101315129
3-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 107668926
potassium 7-ethylnaphthalene-1-sulfonate
CID 101317098
4-ethyl-2-methoxybenzoic acid
CID 18687349
4-chloro-N-(4-ethylphenyl)-2-methoxybenzenesulfonamide
CID 976918
1-(5-ethyl-2-methoxyphenyl)sulfonylpyrrolidine
CID 6457843
2-methoxy-4-(methylaminomethyl)benzenesulfonamide
CID 102704500
3,3-dimethylbutan-1-ol;ethane;4-ethyl-1,2-dimethoxybenzene
CID 143005011
sodium 3-ethyl-4-methoxy-6-propan-2-ylazulene-1-sulfonate
CID 23713537

Frequently Asked Questions

What is the IUPAC name of sodium 4-ethyl-2-methoxybenzenesulfonate?
The IUPAC name of sodium 4-ethyl-2-methoxybenzenesulfonate (CID 140661935) is sodium 4-ethyl-2-methoxybenzenesulfonate.
What is the SMILES notation for sodium 4-ethyl-2-methoxybenzenesulfonate?
The canonical SMILES for sodium 4-ethyl-2-methoxybenzenesulfonate is CCc1ccc(S(=O)(=O)[O-])c(OC)c1.[Na+].
What is the InChIKey of sodium 4-ethyl-2-methoxybenzenesulfonate?
The InChIKey is VLGYXPOQMXAIPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O4S.Na/c1-3-7-4-5-9(14(10,11)12)8(6-7)13-2;/h4-6H,3H2,1-2H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 4-ethyl-2-methoxybenzenesulfonate?
sodium 4-ethyl-2-methoxybenzenesulfonate has a molecular weight of 238.24 g/mol, XLogP of -1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-ethyl-2-methoxybenzenesulfonate is sourced from PubChem (CID 140661935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).