3-(4-ethylsulfonylphenoxy)benzoic acid

C15H14O5S — CID 61395541

IUPAC3-(4-ethylsulfonylphenoxy)benzoic acid
SMILESCCS(=O)(=O)c1ccc(Oc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C15H14O5S/c1-2-21(18,19)14-8-6-12(7-9-14)20-13-5-3-4-11(10-13)15(16)17/h3-10H,2H2,1H3,(H,16,17)
InChIKeyYSYFQNYLCRXWOO-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.97
Rot. Bonds5

About 3-(4-ethylsulfonylphenoxy)benzoic acid

3-(4-ethylsulfonylphenoxy)benzoic acid (PubChem CID 61395541) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-(4-ethylsulfonylphenoxy)benzoic acid.

Molecular Properties

Compound Name3-(4-ethylsulfonylphenoxy)benzoic acid
PubChem CID61395541
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name3-(4-ethylsulfonylphenoxy)benzoic acid
SMILESCCS(=O)(=O)c1ccc(Oc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C15H14O5S/c1-2-21(18,19)14-8-6-12(7-9-14)20-13-5-3-4-11(10-13)15(16)17/h3-10H,2H2,1H3,(H,16,17)
InChIKeyYSYFQNYLCRXWOO-UHFFFAOYSA-N
XLogP2.97
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-ethylsulfonylphenoxy)benzoic acid
CID 61395540
[3-[4-[4-(3-benzoylphenoxy)phenyl]sulfonylphenoxy]phenyl]-phenylmethanone
CID 175364339
3-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
CID 44669190
3-naphthalen-2-yloxybenzoic acid
CID 10587676
CID 173009795
CID 173009795
3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid
CID 167504687
3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid
CID 87813061
3-(6-bromonaphthalen-2-yl)oxybenzoic acid
CID 63941501
2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid
CID 656313
3-(4-cyclohexylphenoxy)benzoic acid
CID 15225599
N-hydroxy-2-(4-phenoxyphenyl)sulfonylacetamide
CID 11616500
2-ethyl-4-phenoxybenzoic acid;tungsten
CID 167701074

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfonylphenoxy)benzoic acid?
The IUPAC name of 3-(4-ethylsulfonylphenoxy)benzoic acid (CID 61395541) is 3-(4-ethylsulfonylphenoxy)benzoic acid.
What is the SMILES notation for 3-(4-ethylsulfonylphenoxy)benzoic acid?
The canonical SMILES for 3-(4-ethylsulfonylphenoxy)benzoic acid is CCS(=O)(=O)c1ccc(Oc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-(4-ethylsulfonylphenoxy)benzoic acid?
The InChIKey is YSYFQNYLCRXWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-2-21(18,19)14-8-6-12(7-9-14)20-13-5-3-4-11(10-13)15(16)17/h3-10H,2H2,1H3,(H,16,17).
What are the key properties of 3-(4-ethylsulfonylphenoxy)benzoic acid?
3-(4-ethylsulfonylphenoxy)benzoic acid has a molecular weight of 306.34 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfonylphenoxy)benzoic acid is sourced from PubChem (CID 61395541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).