morpholin-2-yl ethanesulfonate

C6H13NO4S — CID 22719423

IUPACmorpholin-2-yl ethanesulfonate
SMILESCCS(=O)(=O)OC1CNCCO1
InChIInChI=1S/C6H13NO4S/c1-2-12(8,9)11-6-5-7-3-4-10-6/h6-7H,2-5H2,1H3
InChIKeyDIXZYCAAUHPAPM-UHFFFAOYSA-N
MW195.24 g/mol
LogP-0.70
Rot. Bonds3

About morpholin-2-yl ethanesulfonate

morpholin-2-yl ethanesulfonate (PubChem CID 22719423) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is morpholin-2-yl ethanesulfonate.

Molecular Properties

Compound Namemorpholin-2-yl ethanesulfonate
PubChem CID22719423
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Namemorpholin-2-yl ethanesulfonate
SMILESCCS(=O)(=O)OC1CNCCO1
InChIInChI=1S/C6H13NO4S/c1-2-12(8,9)11-6-5-7-3-4-10-6/h6-7H,2-5H2,1H3
InChIKeyDIXZYCAAUHPAPM-UHFFFAOYSA-N
XLogP-0.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
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 morpholin-2-yl ethanesulfonate?
The IUPAC name of morpholin-2-yl ethanesulfonate (CID 22719423) is morpholin-2-yl ethanesulfonate.
What is the SMILES notation for morpholin-2-yl ethanesulfonate?
The canonical SMILES for morpholin-2-yl ethanesulfonate is CCS(=O)(=O)OC1CNCCO1.
What is the InChIKey of morpholin-2-yl ethanesulfonate?
The InChIKey is DIXZYCAAUHPAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c1-2-12(8,9)11-6-5-7-3-4-10-6/h6-7H,2-5H2,1H3.
What are the key properties of morpholin-2-yl ethanesulfonate?
morpholin-2-yl ethanesulfonate has a molecular weight of 195.24 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-2-yl ethanesulfonate is sourced from PubChem (CID 22719423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).