sodium 4-ethoxy-3-methylbenzenesulfonate

C9H11NaO4S — CID 112705045

IUPACsodium 4-ethoxy-3-methylbenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)[O-])cc1C.[Na+]
InChIInChI=1S/C9H12O4S.Na/c1-3-13-9-5-4-8(6-7(9)2)14(10,11)12;/h4-6H,3H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyRXZNVQFPXKRAFK-UHFFFAOYSA-M
MW238.24 g/mol
LogP-1.70
Rot. Bonds3

About sodium 4-ethoxy-3-methylbenzenesulfonate

sodium 4-ethoxy-3-methylbenzenesulfonate (PubChem CID 112705045) has the molecular formula C9H11NaO4S and a molecular weight of 238.24 g/mol. Its IUPAC name is sodium 4-ethoxy-3-methylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-ethoxy-3-methylbenzenesulfonate
PubChem CID112705045
Molecular FormulaC9H11NaO4S
Molecular Weight238.24 g/mol
Exact Mass238.03
IUPAC Namesodium 4-ethoxy-3-methylbenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)[O-])cc1C.[Na+]
InChIInChI=1S/C9H12O4S.Na/c1-3-13-9-5-4-8(6-7(9)2)14(10,11)12;/h4-6H,3H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyRXZNVQFPXKRAFK-UHFFFAOYSA-M
XLogP-1.70
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 ≤ 5-1.70
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

N-(3,5-dimethylphenyl)-4-ethoxy-3-methylbenzenesulfonamide
CID 3265391
[(4-ethoxy-3-methylphenyl)sulfonylamino]thiourea
CID 65214109
N-(2,6-difluorophenyl)-4-ethoxy-3-methylbenzenesulfonamide
CID 39825088
4-ethoxy-3-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 4214214
3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol
CID 116853206
4-ethoxy-3-methyl-N-pyridin-4-ylbenzenesulfonamide
CID 19132693
4-ethoxy-3-methyl-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114545155
4-ethoxy-N-[(2S)-1-methoxypropan-2-yl]-3-methylbenzenesulfonamide
CID 37478664
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid
CID 6462452
sodium 5-amino-6-ethoxynaphthalene-2-sulfonate
CID 23690152
4-ethoxy-3-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 2238756
4-ethoxy-3-methyl-N-(5-methylpyrazin-2-yl)benzenesulfonamide
CID 154781020

Frequently Asked Questions

What is the IUPAC name of sodium 4-ethoxy-3-methylbenzenesulfonate?
The IUPAC name of sodium 4-ethoxy-3-methylbenzenesulfonate (CID 112705045) is sodium 4-ethoxy-3-methylbenzenesulfonate.
What is the SMILES notation for sodium 4-ethoxy-3-methylbenzenesulfonate?
The canonical SMILES for sodium 4-ethoxy-3-methylbenzenesulfonate is CCOc1ccc(S(=O)(=O)[O-])cc1C.[Na+].
What is the InChIKey of sodium 4-ethoxy-3-methylbenzenesulfonate?
The InChIKey is RXZNVQFPXKRAFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O4S.Na/c1-3-13-9-5-4-8(6-7(9)2)14(10,11)12;/h4-6H,3H2,1-2H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 4-ethoxy-3-methylbenzenesulfonate?
sodium 4-ethoxy-3-methylbenzenesulfonate has a molecular weight of 238.24 g/mol, XLogP of -1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-ethoxy-3-methylbenzenesulfonate is sourced from PubChem (CID 112705045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).