sodium 3-(2-methoxyethyl)-5-methylbenzenesulfonate

C10H13NaO4S — CID 18716377

IUPACsodium 3-(2-methoxyethyl)-5-methylbenzenesulfonate
SMILESCOCCc1cc(C)cc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C10H14O4S.Na/c1-8-5-9(3-4-14-2)7-10(6-8)15(11,12)13;/h5-7H,3-4H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyPKKMQAOSSOCSTJ-UHFFFAOYSA-M
MW252.27 g/mol
LogP-1.91
Rot. Bonds4

About sodium 3-(2-methoxyethyl)-5-methylbenzenesulfonate

sodium 3-(2-methoxyethyl)-5-methylbenzenesulfonate (PubChem CID 18716377) has the molecular formula C10H13NaO4S and a molecular weight of 252.27 g/mol. Its IUPAC name is sodium 3-(2-methoxyethyl)-5-methylbenzenesulfonate.

Molecular Properties

Compound Namesodium 3-(2-methoxyethyl)-5-methylbenzenesulfonate
PubChem CID18716377
Molecular FormulaC10H13NaO4S
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Namesodium 3-(2-methoxyethyl)-5-methylbenzenesulfonate
SMILESCOCCc1cc(C)cc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C10H14O4S.Na/c1-8-5-9(3-4-14-2)7-10(6-8)15(11,12)13;/h5-7H,3-4H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyPKKMQAOSSOCSTJ-UHFFFAOYSA-M
XLogP-1.91
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-1.91
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

1-(2-methoxyethyl)-3,5-dimethylbenzene
CID 145478416
1-methoxy-3-(2-methoxyethyl)-5-methylbenzene
CID 91216321
sodium 3,5-dihexylbenzenesulfonate
CID 20871089
potassium 3-amino-5-methylbenzenesulfonate
CID 101303620
potassium 3-hydroxy-5-methylbenzenesulfonate
CID 23712897
potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane
CID 160653744
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
sodium 3,4,5-trimethylbenzenesulfonate
CID 20769674
sodium 3-methylbenzenesulfonate
CID 23684709
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-methoxyethyl)-5-methylbenzenesulfonate?
The IUPAC name of sodium 3-(2-methoxyethyl)-5-methylbenzenesulfonate (CID 18716377) is sodium 3-(2-methoxyethyl)-5-methylbenzenesulfonate.
What is the SMILES notation for sodium 3-(2-methoxyethyl)-5-methylbenzenesulfonate?
The canonical SMILES for sodium 3-(2-methoxyethyl)-5-methylbenzenesulfonate is COCCc1cc(C)cc(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3-(2-methoxyethyl)-5-methylbenzenesulfonate?
The InChIKey is PKKMQAOSSOCSTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O4S.Na/c1-8-5-9(3-4-14-2)7-10(6-8)15(11,12)13;/h5-7H,3-4H2,1-2H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 3-(2-methoxyethyl)-5-methylbenzenesulfonate?
sodium 3-(2-methoxyethyl)-5-methylbenzenesulfonate has a molecular weight of 252.27 g/mol, XLogP of -1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-methoxyethyl)-5-methylbenzenesulfonate is sourced from PubChem (CID 18716377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).