2-methoxyethyl benzenesulfonate

C9H12O4S — CID 11195284

IUPAC2-methoxyethyl benzenesulfonate
SMILESCOCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H12O4S/c1-12-7-8-13-14(10,11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyHAHSSWKSMRLGHG-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.04
Rot. Bonds5

About 2-methoxyethyl benzenesulfonate

2-methoxyethyl benzenesulfonate (PubChem CID 11195284) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-methoxyethyl benzenesulfonate.

Molecular Properties

Compound Name2-methoxyethyl benzenesulfonate
PubChem CID11195284
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name2-methoxyethyl benzenesulfonate
SMILESCOCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H12O4S/c1-12-7-8-13-14(10,11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyHAHSSWKSMRLGHG-UHFFFAOYSA-N
XLogP1.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl benzenesulfonate?
The IUPAC name of 2-methoxyethyl benzenesulfonate (CID 11195284) is 2-methoxyethyl benzenesulfonate.
What is the SMILES notation for 2-methoxyethyl benzenesulfonate?
The canonical SMILES for 2-methoxyethyl benzenesulfonate is COCCOS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-methoxyethyl benzenesulfonate?
The InChIKey is HAHSSWKSMRLGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c1-12-7-8-13-14(10,11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of 2-methoxyethyl benzenesulfonate?
2-methoxyethyl benzenesulfonate has a molecular weight of 216.26 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl benzenesulfonate is sourced from PubChem (CID 11195284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).