2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate

C20H31NO9S — CID 156867276

IUPAC2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOCCOC(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H31NO9S/c1-18-2-4-19(5-3-18)31(23,24)30-17-15-28-13-11-26-10-12-27-14-16-29-20(22)21-6-8-25-9-7-21/h2-5H,6-17H2,1H3
InChIKeyGLCOLDGULZLZTN-UHFFFAOYSA-N
MW461.53 g/mol
LogP1.22
Rot. Bonds14

About 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate

2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate (PubChem CID 156867276) has the molecular formula C20H31NO9S and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate.

Molecular Properties

Compound Name2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate
PubChem CID156867276
Molecular FormulaC20H31NO9S
Molecular Weight461.53 g/mol
Exact Mass461.17
IUPAC Name2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOCCOC(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H31NO9S/c1-18-2-4-19(5-3-18)31(23,24)30-17-15-28-13-11-26-10-12-27-14-16-29-20(22)21-6-8-25-9-7-21/h2-5H,6-17H2,1H3
InChIKeyGLCOLDGULZLZTN-UHFFFAOYSA-N
XLogP1.22
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate?
The IUPAC name of 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate (CID 156867276) is 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate.
What is the SMILES notation for 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate?
The canonical SMILES for 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate is Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOC(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate?
The InChIKey is GLCOLDGULZLZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO9S/c1-18-2-4-19(5-3-18)31(23,24)30-17-15-28-13-11-26-10-12-27-14-16-29-20(22)21-6-8-25-9-7-21/h2-5H,6-17H2,1H3.
What are the key properties of 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate?
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate has a molecular weight of 461.53 g/mol, XLogP of 1.22, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethyl morpholine-4-carboxylate is sourced from PubChem (CID 156867276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).