3-(2-ethylsulfonylphenoxy)benzoic acid

C15H14O5S — CID 61395540

IUPAC3-(2-ethylsulfonylphenoxy)benzoic acid
SMILESCCS(=O)(=O)c1ccccc1Oc1cccc(C(=O)O)c1
InChIInChI=1S/C15H14O5S/c1-2-21(18,19)14-9-4-3-8-13(14)20-12-7-5-6-11(10-12)15(16)17/h3-10H,2H2,1H3,(H,16,17)
InChIKeyYBQKPTVBHIRVOH-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.97
Rot. Bonds5

About 3-(2-ethylsulfonylphenoxy)benzoic acid

3-(2-ethylsulfonylphenoxy)benzoic acid (PubChem CID 61395540) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-(2-ethylsulfonylphenoxy)benzoic acid.

Molecular Properties

Compound Name3-(2-ethylsulfonylphenoxy)benzoic acid
PubChem CID61395540
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name3-(2-ethylsulfonylphenoxy)benzoic acid
SMILESCCS(=O)(=O)c1ccccc1Oc1cccc(C(=O)O)c1
InChIInChI=1S/C15H14O5S/c1-2-21(18,19)14-9-4-3-8-13(14)20-12-7-5-6-11(10-12)15(16)17/h3-10H,2H2,1H3,(H,16,17)
InChIKeyYBQKPTVBHIRVOH-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

1-ethylsulfonyl-2-phenoxybenzene
CID 122651417
3-(4-ethylsulfonylphenoxy)benzoic acid
CID 61395541
(2-ethylsulfonylphenyl) benzoate
CID 174700811
3-(1-bromonaphthalen-2-yl)oxybenzoic acid
CID 63944048
1-(3-naphthalen-1-yloxyphenyl)propan-1-one
CID 22660295
3-(2-bromo-4-methylphenoxy)benzoic acid
CID 63941894
3-[2-(3-carboxyphenoxy)-3-(3-phenylphenyl)phenoxy]benzoic acid
CID 141049278
2-(2-ethylsulfonylphenoxy)acetic acid
CID 114335185
3-chlorosulfonyl-4-phenoxybenzoic acid
CID 125468626
methyl 3-(3-bromo-2-chloro-4-ethylsulfonylphenoxy)benzoate
CID 69213027
1-[3-(2-methylphenoxy)phenyl]propan-1-one
CID 114079071
3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid
CID 20992972

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfonylphenoxy)benzoic acid?
The IUPAC name of 3-(2-ethylsulfonylphenoxy)benzoic acid (CID 61395540) is 3-(2-ethylsulfonylphenoxy)benzoic acid.
What is the SMILES notation for 3-(2-ethylsulfonylphenoxy)benzoic acid?
The canonical SMILES for 3-(2-ethylsulfonylphenoxy)benzoic acid is CCS(=O)(=O)c1ccccc1Oc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-ethylsulfonylphenoxy)benzoic acid?
The InChIKey is YBQKPTVBHIRVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-2-21(18,19)14-9-4-3-8-13(14)20-12-7-5-6-11(10-12)15(16)17/h3-10H,2H2,1H3,(H,16,17).
What are the key properties of 3-(2-ethylsulfonylphenoxy)benzoic acid?
3-(2-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-(2-ethylsulfonylphenoxy)benzoic acid is sourced from PubChem (CID 61395540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).