3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid

C16H24O8S — CID 172811551

IUPAC3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid
SMILESCCOCCOCCOc1ccc(CC(OS(C)(=O)=O)C(=O)O)cc1
InChIInChI=1S/C16H24O8S/c1-3-21-8-9-22-10-11-23-14-6-4-13(5-7-14)12-15(16(17)18)24-25(2,19)20/h4-7,15H,3,8-12H2,1-2H3,(H,17,18)
InChIKeySFZOFILBGDZOTR-UHFFFAOYSA-N
MW376.43 g/mol
LogP1.09
Rot. Bonds13

About 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid

3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid (PubChem CID 172811551) has the molecular formula C16H24O8S and a molecular weight of 376.43 g/mol. Its IUPAC name is 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid
PubChem CID172811551
Molecular FormulaC16H24O8S
Molecular Weight376.43 g/mol
Exact Mass376.12
IUPAC Name3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid
SMILESCCOCCOCCOc1ccc(CC(OS(C)(=O)=O)C(=O)O)cc1
InChIInChI=1S/C16H24O8S/c1-3-21-8-9-22-10-11-23-14-6-4-13(5-7-14)12-15(16(17)18)24-25(2,19)20/h4-7,15H,3,8-12H2,1-2H3,(H,17,18)
InChIKeySFZOFILBGDZOTR-UHFFFAOYSA-N
XLogP1.09
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypentanoic acid
CID 174172214
tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
CID 165125455
(2S)-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-2-hydroxypropanoic acid
CID 174172244
methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate
CID 175793300
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate
CID 162640114
(2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-hydroxypentanoic acid
CID 174172216
3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium
CID 170648024
(2R)-3-(4-ethoxyphenyl)-2-phenoxypropanoic acid
CID 100544078
(2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid
CID 172852564
tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid
CID 174215983

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid?
The IUPAC name of 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid (CID 172811551) is 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid.
What is the SMILES notation for 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid?
The canonical SMILES for 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid is CCOCCOCCOc1ccc(CC(OS(C)(=O)=O)C(=O)O)cc1.
What is the InChIKey of 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid?
The InChIKey is SFZOFILBGDZOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O8S/c1-3-21-8-9-22-10-11-23-14-6-4-13(5-7-14)12-15(16(17)18)24-25(2,19)20/h4-7,15H,3,8-12H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid?
3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid has a molecular weight of 376.43 g/mol, XLogP of 1.09, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid is sourced from PubChem (CID 172811551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).