[2-ethoxy-6-[4-(3-methylsulfonyloxyphenyl)butoxy]phenyl] propanoate

C22H28O7S — CID 57006249

IUPAC[2-ethoxy-6-[4-(3-methylsulfonyloxyphenyl)butoxy]phenyl] propanoate
SMILESCCOc1cccc(OCCCCc2cccc(OS(C)(=O)=O)c2)c1OC(=O)CC
InChIInChI=1S/C22H28O7S/c1-4-21(23)28-22-19(26-5-2)13-9-14-20(22)27-15-7-6-10-17-11-8-12-18(16-17)29-30(3,24)25/h8-9,11-14,16H,4-7,10,15H2,1-3H3
InChIKeyFVCHOQIYAAWMND-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.14
Rot. Bonds12

About [2-ethoxy-6-[4-(3-methylsulfonyloxyphenyl)butoxy]phenyl] propanoate

[2-ethoxy-6-[4-(3-methylsulfonyloxyphenyl)butoxy]phenyl] propanoate (PubChem CID 57006249) has the molecular formula C22H28O7S and a molecular weight of 436.53 g/mol. Its IUPAC name is [2-ethoxy-6-[4-(3-methylsulfonyloxyphenyl)butoxy]phenyl] propanoate.

Molecular Properties

Compound Name[2-ethoxy-6-[4-(3-methylsulfonyloxyphenyl)butoxy]phenyl] propanoate
PubChem CID57006249
Molecular FormulaC22H28O7S
Molecular Weight436.53 g/mol
Exact Mass436.16
IUPAC Name[2-ethoxy-6-[4-(3-methylsulfonyloxyphenyl)butoxy]phenyl] propanoate
SMILESCCOc1cccc(OCCCCc2cccc(OS(C)(=O)=O)c2)c1OC(=O)CC
InChIInChI=1S/C22H28O7S/c1-4-21(23)28-22-19(26-5-2)13-9-14-20(22)27-15-7-6-10-17-11-8-12-18(16-17)29-30(3,24)25/h8-9,11-14,16H,4-7,10,15H2,1-3H3
InChIKeyFVCHOQIYAAWMND-UHFFFAOYSA-N
XLogP4.14
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-cyano-6-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl] propanoate
CID 57146485
ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate
CID 91385390
(3-nonoxy-2-propanoyloxyphenyl) propanoate
CID 90024592
(3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate
CID 90032322
3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 51072050
[2-propanoyloxy-3-(4-propan-2-yloxybutoxy)phenyl] propanoate
CID 150642237
[2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate
CID 175023085
[3-(5-oxopentyl)phenyl] propanoate
CID 54228537
(2-hexoxy-6-hydroxyphenyl) propanoate
CID 91538458
[3-(2-methylsulfonyloxyethyl)phenyl] butanoate
CID 91597775
2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid
CID 58857341
[3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775474

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-6-[4-(3-methylsulfonyloxyphenyl)butoxy]phenyl] propanoate?
The IUPAC name of [2-ethoxy-6-[4-(3-methylsulfonyloxyphenyl)butoxy]phenyl] propanoate (CID 57006249) is [2-ethoxy-6-[4-(3-methylsulfonyloxyphenyl)butoxy]phenyl] propanoate.
What is the SMILES notation for [2-ethoxy-6-[4-(3-methylsulfonyloxyphenyl)butoxy]phenyl] propanoate?
The canonical SMILES for [2-ethoxy-6-[4-(3-methylsulfonyloxyphenyl)butoxy]phenyl] propanoate is CCOc1cccc(OCCCCc2cccc(OS(C)(=O)=O)c2)c1OC(=O)CC.
What is the InChIKey of [2-ethoxy-6-[4-(3-methylsulfonyloxyphenyl)butoxy]phenyl] propanoate?
The InChIKey is FVCHOQIYAAWMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O7S/c1-4-21(23)28-22-19(26-5-2)13-9-14-20(22)27-15-7-6-10-17-11-8-12-18(16-17)29-30(3,24)25/h8-9,11-14,16H,4-7,10,15H2,1-3H3.
What are the key properties of [2-ethoxy-6-[4-(3-methylsulfonyloxyphenyl)butoxy]phenyl] propanoate?
[2-ethoxy-6-[4-(3-methylsulfonyloxyphenyl)butoxy]phenyl] propanoate has a molecular weight of 436.53 g/mol, XLogP of 4.14, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-6-[4-(3-methylsulfonyloxyphenyl)butoxy]phenyl] propanoate is sourced from PubChem (CID 57006249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).