2-[3-(2-phenylethoxy)propylsulfonyl]ethyl benzoate

C20H24O5S — CID 57106999

IUPAC2-[3-(2-phenylethoxy)propylsulfonyl]ethyl benzoate
SMILESO=C(OCCS(=O)(=O)CCCOCCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H24O5S/c21-20(19-10-5-2-6-11-19)25-15-17-26(22,23)16-7-13-24-14-12-18-8-3-1-4-9-18/h1-6,8-11H,7,12-17H2
InChIKeyJAGULEMPRHRZOK-UHFFFAOYSA-N
MW376.47 g/mol
LogP2.91
Rot. Bonds11

About 2-[3-(2-phenylethoxy)propylsulfonyl]ethyl benzoate

2-[3-(2-phenylethoxy)propylsulfonyl]ethyl benzoate (PubChem CID 57106999) has the molecular formula C20H24O5S and a molecular weight of 376.47 g/mol. Its IUPAC name is 2-[3-(2-phenylethoxy)propylsulfonyl]ethyl benzoate.

Molecular Properties

Compound Name2-[3-(2-phenylethoxy)propylsulfonyl]ethyl benzoate
PubChem CID57106999
Molecular FormulaC20H24O5S
Molecular Weight376.47 g/mol
Exact Mass376.13
IUPAC Name2-[3-(2-phenylethoxy)propylsulfonyl]ethyl benzoate
SMILESO=C(OCCS(=O)(=O)CCCOCCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H24O5S/c21-20(19-10-5-2-6-11-19)25-15-17-26(22,23)16-7-13-24-14-12-18-8-3-1-4-9-18/h1-6,8-11H,7,12-17H2
InChIKeyJAGULEMPRHRZOK-UHFFFAOYSA-N
XLogP2.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.91
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

benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
2-phenylethyl 4-(methylsulfonylmethyl)benzoate
CID 78776770
3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate
CID 170190930
2-phenylethyl 4-hydroxybenzoate
CID 11977778
2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-nonoxyethyl benzoate
CID 140608587
2-(2-phenylethylamino)ethyl benzoate
CID 82532113
4-(2-phenylethylamino)butyl benzoate
CID 70832782
3-(2-ethoxyethylsulfonyl)propylbenzene
CID 78832413
2-(aminomethoxy)ethyl benzoate
CID 89228347
2-(2-phenylethylsulfonyl)ethyl prop-2-enoate
CID 171762741

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-phenylethoxy)propylsulfonyl]ethyl benzoate?
The IUPAC name of 2-[3-(2-phenylethoxy)propylsulfonyl]ethyl benzoate (CID 57106999) is 2-[3-(2-phenylethoxy)propylsulfonyl]ethyl benzoate.
What is the SMILES notation for 2-[3-(2-phenylethoxy)propylsulfonyl]ethyl benzoate?
The canonical SMILES for 2-[3-(2-phenylethoxy)propylsulfonyl]ethyl benzoate is O=C(OCCS(=O)(=O)CCCOCCc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-(2-phenylethoxy)propylsulfonyl]ethyl benzoate?
The InChIKey is JAGULEMPRHRZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5S/c21-20(19-10-5-2-6-11-19)25-15-17-26(22,23)16-7-13-24-14-12-18-8-3-1-4-9-18/h1-6,8-11H,7,12-17H2.
What are the key properties of 2-[3-(2-phenylethoxy)propylsulfonyl]ethyl benzoate?
2-[3-(2-phenylethoxy)propylsulfonyl]ethyl benzoate has a molecular weight of 376.47 g/mol, XLogP of 2.91, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-phenylethoxy)propylsulfonyl]ethyl benzoate is sourced from PubChem (CID 57106999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).