(2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypentanoic acid

C18H28O8S — CID 174172214

IUPAC(2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypentanoic acid
SMILESCCOCCOCCOc1ccc(CCC[C@@H](OS(C)(=O)=O)C(=O)O)cc1
InChIInChI=1S/C18H28O8S/c1-3-23-11-12-24-13-14-25-16-9-7-15(8-10-16)5-4-6-17(18(19)20)26-27(2,21)22/h7-10,17H,3-6,11-14H2,1-2H3,(H,19,20)/t17-/m1/s1
InChIKeyMYLSLOVGOFWJDC-QGZVFWFLSA-N
MW404.48 g/mol
LogP1.87
Rot. Bonds15

About (2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypentanoic acid

(2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypentanoic acid (PubChem CID 174172214) has the molecular formula C18H28O8S and a molecular weight of 404.48 g/mol. Its IUPAC name is (2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypentanoic acid.

Molecular Properties

Compound Name(2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypentanoic acid
PubChem CID174172214
Molecular FormulaC18H28O8S
Molecular Weight404.48 g/mol
Exact Mass404.15
IUPAC Name(2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypentanoic acid
SMILESCCOCCOCCOc1ccc(CCC[C@@H](OS(C)(=O)=O)C(=O)O)cc1
InChIInChI=1S/C18H28O8S/c1-3-23-11-12-24-13-14-25-16-9-7-15(8-10-16)5-4-6-17(18(19)20)26-27(2,21)22/h7-10,17H,3-6,11-14H2,1-2H3,(H,19,20)/t17-/m1/s1
InChIKeyMYLSLOVGOFWJDC-QGZVFWFLSA-N
XLogP1.87
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 51.87
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

3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid
CID 172811551
(2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-hydroxypentanoic acid
CID 174172216
methyl (2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-hydroxypentanoate
CID 165125468
tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
CID 165125455
(2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid
CID 174172187
(2R)-2-[10-[(1S)-1-carboxy-2-hydroxyethyl]-4,7-bis[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;gadolinium
CID 171606170
(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium
CID 170648038
(2R)-2-[4-[(1S)-1-carboxy-4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]butyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+)
CID 175792909
(2S)-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-2-hydroxypropanoic acid
CID 174172244
1-(2-ethoxyethyl)-4-[2-[2-[4-(2-ethoxyethyl)phenoxy]ethoxy]ethoxy]benzene
CID 70366041
(2S)-2-[7,10-bis[(1S)-1-carboxy-2-hydroxyethyl]-4-[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[10-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-4,7-bis[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 175792986
(2S)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid
CID 171065596

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypentanoic acid?
The IUPAC name of (2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypentanoic acid (CID 174172214) is (2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypentanoic acid.
What is the SMILES notation for (2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypentanoic acid?
The canonical SMILES for (2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypentanoic acid is CCOCCOCCOc1ccc(CCC[C@@H](OS(C)(=O)=O)C(=O)O)cc1.
What is the InChIKey of (2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypentanoic acid?
The InChIKey is MYLSLOVGOFWJDC-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H28O8S/c1-3-23-11-12-24-13-14-25-16-9-7-15(8-10-16)5-4-6-17(18(19)20)26-27(2,21)22/h7-10,17H,3-6,11-14H2,1-2H3,(H,19,20)/t17-/m1/s1.
What are the key properties of (2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypentanoic acid?
(2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypentanoic acid has a molecular weight of 404.48 g/mol, XLogP of 1.87, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypentanoic acid is sourced from PubChem (CID 174172214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).