2-ethoxyethyl 4-methylbenzenesulfonate

C11H16O4S — CID 4125390

IUPAC2-ethoxyethyl 4-methylbenzenesulfonate
SMILESCCOCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H16O4S/c1-3-14-8-9-15-16(12,13)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyHXXNTEDKEYTYPD-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.74
Rot. Bonds6

About 2-ethoxyethyl 4-methylbenzenesulfonate

2-ethoxyethyl 4-methylbenzenesulfonate (PubChem CID 4125390) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 2-ethoxyethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-ethoxyethyl 4-methylbenzenesulfonate
PubChem CID4125390
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name2-ethoxyethyl 4-methylbenzenesulfonate
SMILESCCOCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H16O4S/c1-3-14-8-9-15-16(12,13)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyHXXNTEDKEYTYPD-UHFFFAOYSA-N
XLogP1.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.74
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-ethoxyethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-ethoxyethyl 4-methylbenzenesulfonate (CID 4125390) is 2-ethoxyethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-ethoxyethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-ethoxyethyl 4-methylbenzenesulfonate is CCOCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-ethoxyethyl 4-methylbenzenesulfonate?
The InChIKey is HXXNTEDKEYTYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-3-14-8-9-15-16(12,13)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 2-ethoxyethyl 4-methylbenzenesulfonate?
2-ethoxyethyl 4-methylbenzenesulfonate has a molecular weight of 244.31 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 4125390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).