2-phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate

C19H21NO6S — CID 2640663

IUPAC2-phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCCOc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H21NO6S/c21-19(26-14-13-25-17-6-2-1-3-7-17)16-5-4-8-18(15-16)27(22,23)20-9-11-24-12-10-20/h1-8,15H,9-14H2
InChIKeyMPTCVQBOTYAXGT-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.94
Rot. Bonds7

About 2-phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate

2-phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2640663) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate
PubChem CID2640663
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name2-phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCCOc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H21NO6S/c21-19(26-14-13-25-17-6-2-1-3-7-17)16-5-4-8-18(15-16)27(22,23)20-9-11-24-12-10-20/h1-8,15H,9-14H2
InChIKeyMPTCVQBOTYAXGT-UHFFFAOYSA-N
XLogP1.94
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of 2-phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate (CID 2640663) is 2-phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for 2-phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for 2-phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate is O=C(OCCOc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is MPTCVQBOTYAXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c21-19(26-14-13-25-17-6-2-1-3-7-17)16-5-4-8-18(15-16)27(22,23)20-9-11-24-12-10-20/h1-8,15H,9-14H2.
What are the key properties of 2-phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate?
2-phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 391.45 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2640663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).