2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid

C25H26O7S — CID 59820545

IUPAC2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid
SMILESCCCOc1ccc(Oc2ccc(S(=O)(=O)c3cc(CC(=O)O)cc(OCC)c3)cc2)cc1
InChIInChI=1S/C25H26O7S/c1-3-13-31-19-5-7-20(8-6-19)32-21-9-11-23(12-10-21)33(28,29)24-15-18(16-25(26)27)14-22(17-24)30-4-2/h5-12,14-15,17H,3-4,13,16H2,1-2H3,(H,26,27)
InChIKeyQNILFNUSHGROOA-UHFFFAOYSA-N
MW470.54 g/mol
LogP5.13
Rot. Bonds11

About 2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid

2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid (PubChem CID 59820545) has the molecular formula C25H26O7S and a molecular weight of 470.54 g/mol. Its IUPAC name is 2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid
PubChem CID59820545
Molecular FormulaC25H26O7S
Molecular Weight470.54 g/mol
Exact Mass470.14
IUPAC Name2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid
SMILESCCCOc1ccc(Oc2ccc(S(=O)(=O)c3cc(CC(=O)O)cc(OCC)c3)cc2)cc1
InChIInChI=1S/C25H26O7S/c1-3-13-31-19-5-7-20(8-6-19)32-21-9-11-23(12-10-21)33(28,29)24-15-18(16-25(26)27)14-22(17-24)30-4-2/h5-12,14-15,17H,3-4,13,16H2,1-2H3,(H,26,27)
InChIKeyQNILFNUSHGROOA-UHFFFAOYSA-N
XLogP5.13
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-[(3-methyl-2-pyridinyl)oxy]phenyl]sulfonyl-5-propoxyphenyl]acetic acid
CID 59820376
2-[3-[4-(4-imidazol-1-ylphenoxy)phenyl]sulfonyl-5-propoxyphenyl]acetic acid
CID 59820490
2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid
CID 59820503
methyl 2-[3-(4-fluorophenyl)sulfonyl-5-propoxyphenyl]acetate
CID 59820441
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
2-[3-propoxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfanylphenyl]acetic acid
CID 143425273
4-(4-propoxyphenoxy)benzenesulfonamide
CID 43342703
propyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate
CID 4149665
4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol
CID 139963527
2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid
CID 141170423
2-[4-(4-ethoxyphenyl)phenyl]acetic acid
CID 1394503
1-(4-ethoxyphenyl)sulfonyl-4-methoxybenzene
CID 59120135

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid?
The IUPAC name of 2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid (CID 59820545) is 2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid is CCCOc1ccc(Oc2ccc(S(=O)(=O)c3cc(CC(=O)O)cc(OCC)c3)cc2)cc1.
What is the InChIKey of 2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid?
The InChIKey is QNILFNUSHGROOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O7S/c1-3-13-31-19-5-7-20(8-6-19)32-21-9-11-23(12-10-21)33(28,29)24-15-18(16-25(26)27)14-22(17-24)30-4-2/h5-12,14-15,17H,3-4,13,16H2,1-2H3,(H,26,27).
What are the key properties of 2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid?
2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid has a molecular weight of 470.54 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid is sourced from PubChem (CID 59820545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).