2-(3-chlorophenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

C20H22ClNO7S — CID 16532330

IUPAC2-(3-chlorophenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCCOc2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H22ClNO7S/c1-26-18-6-5-15(13-19(18)30(24,25)22-7-9-27-10-8-22)20(23)29-12-11-28-17-4-2-3-16(21)14-17/h2-6,13-14H,7-12H2,1H3
InChIKeyCBHUDUKEDGAIJM-UHFFFAOYSA-N
MW455.92 g/mol
LogP2.61
Rot. Bonds8

About 2-(3-chlorophenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

2-(3-chlorophenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16532330) has the molecular formula C20H22ClNO7S and a molecular weight of 455.92 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(3-chlorophenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
PubChem CID16532330
Molecular FormulaC20H22ClNO7S
Molecular Weight455.92 g/mol
Exact Mass455.08
IUPAC Name2-(3-chlorophenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCCOc2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H22ClNO7S/c1-26-18-6-5-15(13-19(18)30(24,25)22-7-9-27-10-8-22)20(23)29-12-11-28-17-4-2-3-16(21)14-17/h2-6,13-14H,7-12H2,1H3
InChIKeyCBHUDUKEDGAIJM-UHFFFAOYSA-N
XLogP2.61
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3-chlorophenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of 2-(3-chlorophenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (CID 16532330) is 2-(3-chlorophenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for 2-(3-chlorophenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for 2-(3-chlorophenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(=O)OCCOc2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 2-(3-chlorophenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is CBHUDUKEDGAIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO7S/c1-26-18-6-5-15(13-19(18)30(24,25)22-7-9-27-10-8-22)20(23)29-12-11-28-17-4-2-3-16(21)14-17/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 2-(3-chlorophenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
2-(3-chlorophenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 455.92 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16532330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).