2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate

C18H20O5S — CID 55310389

IUPAC2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate
SMILESCCc1cccc(OCCOC(=O)c2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C18H20O5S/c1-3-14-7-6-8-15(13-14)22-11-12-23-18(19)16-9-4-5-10-17(16)24(2,20)21/h4-10,13H,3,11-12H2,1-2H3
InChIKeySPSHGTAEJMHLDO-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.89
Rot. Bonds7

About 2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate

2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate (PubChem CID 55310389) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate
PubChem CID55310389
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate
SMILESCCc1cccc(OCCOC(=O)c2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C18H20O5S/c1-3-14-7-6-8-15(13-14)22-11-12-23-18(19)16-9-4-5-10-17(16)24(2,20)21/h4-10,13H,3,11-12H2,1-2H3
InChIKeySPSHGTAEJMHLDO-UHFFFAOYSA-N
XLogP2.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethylphenoxy)ethyl 2-nitrobenzoate
CID 55319024
2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate
CID 7724426
2-(3-ethylphenoxy)ethyl 2-methylquinoline-4-carboxylate
CID 8896472
4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308189
2-(3-ethylphenoxy)ethyl 3-hydroxybenzoate
CID 55318473
2-(3-ethylphenoxy)ethyl 2-[(2-chlorobenzoyl)amino]propanoate
CID 55307071
4-(3-ethylphenoxy)butanamide
CID 82040637
2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 55318710
2-(3-ethylphenoxy)ethyl 2-[(2-fluorobenzoyl)amino]acetate
CID 55316806
ethane;1-ethyl-3-(2-methoxyethoxy)benzene
CID 143725382
2-(3-ethylphenoxy)ethyl 2-(2-fluorophenoxy)acetate
CID 55316441
2-(3-ethylphenoxy)ethyl 2-[(2-phenoxyacetyl)amino]acetate
CID 55303914

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate?
The IUPAC name of 2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate (CID 55310389) is 2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate.
What is the SMILES notation for 2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate?
The canonical SMILES for 2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate is CCc1cccc(OCCOC(=O)c2ccccc2S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate?
The InChIKey is SPSHGTAEJMHLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-3-14-7-6-8-15(13-14)22-11-12-23-18(19)16-9-4-5-10-17(16)24(2,20)21/h4-10,13H,3,11-12H2,1-2H3.
What are the key properties of 2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate?
2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate has a molecular weight of 348.42 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenoxy)ethyl 2-methylsulfonylbenzoate is sourced from PubChem (CID 55310389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).