bicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid

C26H28O7S — CID 22988775

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCc2ccccc2OS(C)(=O)=O)cc1)C(=O)O.c1cc2ccc1-2
InChIInChI=1S/C20H24O7S.C6H4/c1-3-25-19(20(21)22)14-15-8-10-17(11-9-15)26-13-12-16-6-4-5-7-18(16)27-28(2,23)24;1-2-6-4-3-5(1)6/h4-11,19H,3,12-14H2,1-2H3,(H,21,22);1-4H
InChIKeyLCYJNRMNPFEZST-UHFFFAOYSA-N
MW484.57 g/mol
LogP4.35
Rot. Bonds11

About bicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid

bicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid (PubChem CID 22988775) has the molecular formula C26H28O7S and a molecular weight of 484.57 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid
PubChem CID22988775
Molecular FormulaC26H28O7S
Molecular Weight484.57 g/mol
Exact Mass484.16
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCc2ccccc2OS(C)(=O)=O)cc1)C(=O)O.c1cc2ccc1-2
InChIInChI=1S/C20H24O7S.C6H4/c1-3-25-19(20(21)22)14-15-8-10-17(11-9-15)26-13-12-16-6-4-5-7-18(16)27-28(2,23)24;1-2-6-4-3-5(1)6/h4-11,19H,3,12-14H2,1-2H3,(H,21,22);1-4H
InChIKeyLCYJNRMNPFEZST-UHFFFAOYSA-N
XLogP4.35
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 123170529
[4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen
CID 153338414
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 18443601
2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 141125240
2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid
CID 22988736
3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 22270320
(2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 15942850
(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid
CID 70120871
2-ethoxy-3-phenylpropanoic acid
CID 54403311

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid (CID 22988775) is bicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCc2ccccc2OS(C)(=O)=O)cc1)C(=O)O.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid?
The InChIKey is LCYJNRMNPFEZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O7S.C6H4/c1-3-25-19(20(21)22)14-15-8-10-17(11-9-15)26-13-12-16-6-4-5-7-18(16)27-28(2,23)24;1-2-6-4-3-5(1)6/h4-11,19H,3,12-14H2,1-2H3,(H,21,22);1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid?
bicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid has a molecular weight of 484.57 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22988775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).