2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate

C18H22O5S — CID 71344720

IUPAC2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OCCOCCOCc1ccccc1
InChIInChI=1S/C18H22O5S/c19-24(20,16-18-9-5-2-6-10-18)23-14-13-21-11-12-22-15-17-7-3-1-4-8-17/h1-10H,11-16H2
InChIKeyQEWYGWASNHQWFT-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.77
Rot. Bonds11

About 2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate

2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate (PubChem CID 71344720) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate.

Molecular Properties

Compound Name2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate
PubChem CID71344720
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OCCOCCOCc1ccccc1
InChIInChI=1S/C18H22O5S/c19-24(20,16-18-9-5-2-6-10-18)23-14-13-21-11-12-22-15-17-7-3-1-4-8-17/h1-10H,11-16H2
InChIKeyQEWYGWASNHQWFT-UHFFFAOYSA-N
XLogP2.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118796291
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 162089156
sodium benzyl phenylmethanesulfonate
CID 22169271
2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate
CID 151732579
ethyl 2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]acetate
CID 141499088
tert-butyl 2-[2-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]ethoxy]acetate
CID 153375811
1-phenyl-N-(2-phenylmethoxyethyl)methanesulfonamide
CID 3764868
(18F)fluoromethyl phenylmethanesulfonate
CID 172775641
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
7-hydroxyheptyl phenylmethanesulfonate
CID 178179287
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylbenzene
CID 153014245
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate?
The IUPAC name of 2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate (CID 71344720) is 2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate.
What is the SMILES notation for 2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate?
The canonical SMILES for 2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate is O=S(=O)(Cc1ccccc1)OCCOCCOCc1ccccc1.
What is the InChIKey of 2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate?
The InChIKey is QEWYGWASNHQWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c19-24(20,16-18-9-5-2-6-10-18)23-14-13-21-11-12-22-15-17-7-3-1-4-8-17/h1-10H,11-16H2.
What are the key properties of 2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate?
2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate has a molecular weight of 350.44 g/mol, XLogP of 2.77, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate is sourced from PubChem (CID 71344720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).