(4-ethylmorpholin-2-yl) ethanesulfonate

C8H17NO4S — CID 174646070

IUPAC(4-ethylmorpholin-2-yl) ethanesulfonate
SMILESCCN1CCOC(OS(=O)(=O)CC)C1
InChIInChI=1S/C8H17NO4S/c1-3-9-5-6-12-8(7-9)13-14(10,11)4-2/h8H,3-7H2,1-2H3
InChIKeyXMIKUCZYWVCMDB-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.03
Rot. Bonds4

About (4-ethylmorpholin-2-yl) ethanesulfonate

(4-ethylmorpholin-2-yl) ethanesulfonate (PubChem CID 174646070) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is (4-ethylmorpholin-2-yl) ethanesulfonate.

Molecular Properties

Compound Name(4-ethylmorpholin-2-yl) ethanesulfonate
PubChem CID174646070
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name(4-ethylmorpholin-2-yl) ethanesulfonate
SMILESCCN1CCOC(OS(=O)(=O)CC)C1
InChIInChI=1S/C8H17NO4S/c1-3-9-5-6-12-8(7-9)13-14(10,11)4-2/h8H,3-7H2,1-2H3
InChIKeyXMIKUCZYWVCMDB-UHFFFAOYSA-N
XLogP0.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethylmorpholin-2-yl) ethanesulfonate?
The IUPAC name of (4-ethylmorpholin-2-yl) ethanesulfonate (CID 174646070) is (4-ethylmorpholin-2-yl) ethanesulfonate.
What is the SMILES notation for (4-ethylmorpholin-2-yl) ethanesulfonate?
The canonical SMILES for (4-ethylmorpholin-2-yl) ethanesulfonate is CCN1CCOC(OS(=O)(=O)CC)C1.
What is the InChIKey of (4-ethylmorpholin-2-yl) ethanesulfonate?
The InChIKey is XMIKUCZYWVCMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-3-9-5-6-12-8(7-9)13-14(10,11)4-2/h8H,3-7H2,1-2H3.
What are the key properties of (4-ethylmorpholin-2-yl) ethanesulfonate?
(4-ethylmorpholin-2-yl) ethanesulfonate has a molecular weight of 223.29 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylmorpholin-2-yl) ethanesulfonate is sourced from PubChem (CID 174646070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).