4-(4-pyrimidin-4-yloxyphenyl)sulfonylbenzoic acid

C17H12N2O5S — CID 58302578

IUPAC4-(4-pyrimidin-4-yloxyphenyl)sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc(Oc3ccncn3)cc2)cc1
InChIInChI=1S/C17H12N2O5S/c20-17(21)12-1-5-14(6-2-12)25(22,23)15-7-3-13(4-8-15)24-16-9-10-18-11-19-16/h1-11H,(H,20,21)
InChIKeyVFVZHYCSPGWVFB-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.80
Rot. Bonds5

About 4-(4-pyrimidin-4-yloxyphenyl)sulfonylbenzoic acid

4-(4-pyrimidin-4-yloxyphenyl)sulfonylbenzoic acid (PubChem CID 58302578) has the molecular formula C17H12N2O5S and a molecular weight of 356.36 g/mol. Its IUPAC name is 4-(4-pyrimidin-4-yloxyphenyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-(4-pyrimidin-4-yloxyphenyl)sulfonylbenzoic acid
PubChem CID58302578
Molecular FormulaC17H12N2O5S
Molecular Weight356.36 g/mol
Exact Mass356.05
IUPAC Name4-(4-pyrimidin-4-yloxyphenyl)sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc(Oc3ccncn3)cc2)cc1
InChIInChI=1S/C17H12N2O5S/c20-17(21)12-1-5-14(6-2-12)25(22,23)15-7-3-13(4-8-15)24-16-9-10-18-11-19-16/h1-11H,(H,20,21)
InChIKeyVFVZHYCSPGWVFB-UHFFFAOYSA-N
XLogP2.80
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-pyrimidin-4-yloxybenzoyl)benzoic acid
CID 58302684
4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid
CID 22404867
4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
2-fluoro-4-pyrimidin-4-yloxybenzoic acid
CID 107677489
4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrimidine
CID 165349057
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
N-(4-pyrimidin-4-yloxyphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide
CID 155959198
4-methoxy-2-pyrimidin-4-yloxybenzoic acid
CID 55134188
4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine
CID 67856213
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
4-pyridin-3-yloxybenzoic acid
CID 22261667
[4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]-phenylmethanone
CID 511923

Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrimidin-4-yloxyphenyl)sulfonylbenzoic acid?
The IUPAC name of 4-(4-pyrimidin-4-yloxyphenyl)sulfonylbenzoic acid (CID 58302578) is 4-(4-pyrimidin-4-yloxyphenyl)sulfonylbenzoic acid.
What is the SMILES notation for 4-(4-pyrimidin-4-yloxyphenyl)sulfonylbenzoic acid?
The canonical SMILES for 4-(4-pyrimidin-4-yloxyphenyl)sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)c2ccc(Oc3ccncn3)cc2)cc1.
What is the InChIKey of 4-(4-pyrimidin-4-yloxyphenyl)sulfonylbenzoic acid?
The InChIKey is VFVZHYCSPGWVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5S/c20-17(21)12-1-5-14(6-2-12)25(22,23)15-7-3-13(4-8-15)24-16-9-10-18-11-19-16/h1-11H,(H,20,21).
What are the key properties of 4-(4-pyrimidin-4-yloxyphenyl)sulfonylbenzoic acid?
4-(4-pyrimidin-4-yloxyphenyl)sulfonylbenzoic acid has a molecular weight of 356.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrimidin-4-yloxyphenyl)sulfonylbenzoic acid is sourced from PubChem (CID 58302578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).