3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid

C14H12O6S — CID 23093006

IUPAC3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(O)cc(C(=O)O)c2)cc1
InChIInChI=1S/C14H12O6S/c1-21(18,19)13-4-2-11(3-5-13)20-12-7-9(14(16)17)6-10(15)8-12/h2-8,15H,1H3,(H,16,17)
InChIKeyZQRYATMDRSDNNA-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.29
Rot. Bonds4

About 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid

3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid (PubChem CID 23093006) has the molecular formula C14H12O6S and a molecular weight of 308.31 g/mol. Its IUPAC name is 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid
PubChem CID23093006
Molecular FormulaC14H12O6S
Molecular Weight308.31 g/mol
Exact Mass308.04
IUPAC Name3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(O)cc(C(=O)O)c2)cc1
InChIInChI=1S/C14H12O6S/c1-21(18,19)13-4-2-11(3-5-13)20-12-7-9(14(16)17)6-10(15)8-12/h2-8,15H,1H3,(H,16,17)
InChIKeyZQRYATMDRSDNNA-UHFFFAOYSA-N
XLogP2.29
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59649435
5-(4-methylsulfonylphenoxy)pyridine-3-carboxylic acid
CID 63850017
CID 173009795
CID 173009795
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
1-tert-butyl-4-(4-methylsulfonylphenoxy)benzene
CID 153290833
3-amino-4-(4-methylsulfonylphenoxy)benzoic acid
CID 60987365
[3-methyl-5-(4-methylsulfonylphenoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 123536465
5-amino-6-(4-methylsulfonylphenoxy)pyridine-3-carboxylic acid
CID 81447419
methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
1-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]ethanone;methyl 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoate
CID 160639530
4-sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid
CID 87214682
2-(methoxymethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid
CID 66755913

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid?
The IUPAC name of 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid (CID 23093006) is 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid.
What is the SMILES notation for 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid?
The canonical SMILES for 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid is CS(=O)(=O)c1ccc(Oc2cc(O)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid?
The InChIKey is ZQRYATMDRSDNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6S/c1-21(18,19)13-4-2-11(3-5-13)20-12-7-9(14(16)17)6-10(15)8-12/h2-8,15H,1H3,(H,16,17).
What are the key properties of 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid?
3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid has a molecular weight of 308.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid is sourced from PubChem (CID 23093006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).