4-(2-hydroxyphenyl)-1,1-dioxothiolane-3-carboxylic acid

C11H12O5S — CID 84805326

IUPAC4-(2-hydroxyphenyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CC1c1ccccc1O
InChIInChI=1S/C11H12O5S/c12-10-4-2-1-3-7(10)8-5-17(15,16)6-9(8)11(13)14/h1-4,8-9,12H,5-6H2,(H,13,14)
InChIKeyZYTIPNKALOZWFS-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.61
Rot. Bonds2

About 4-(2-hydroxyphenyl)-1,1-dioxothiolane-3-carboxylic acid

4-(2-hydroxyphenyl)-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 84805326) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)-1,1-dioxothiolane-3-carboxylic acid
PubChem CID84805326
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Name4-(2-hydroxyphenyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CC1c1ccccc1O
InChIInChI=1S/C11H12O5S/c12-10-4-2-1-3-7(10)8-5-17(15,16)6-9(8)11(13)14/h1-4,8-9,12H,5-6H2,(H,13,14)
InChIKeyZYTIPNKALOZWFS-UHFFFAOYSA-N
XLogP0.61
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylphenyl)-1,1-dioxothiolane-3-carboxylic acid
CID 84804736
2-[4-(aminomethyl)-1,1-dioxothiolan-3-yl]phenol
CID 84801049
4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid
CID 84809134
2-[(1S,2R)-2-methylcyclopropyl]phenol
CID 176896077
5-(2-fluorophenyl)-1,1-dioxothiepane-4-carboxylic acid
CID 84813811
(2S,3S)-2-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 96607570
(2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid
CID 11876849
(2S,3S,4R)-3-(carboxymethyl)-4-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid
CID 14729241
2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol
CID 105484645
4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid
CID 84814525
4-fluoro-1,1-dioxothiolane-3-carboxylic acid
CID 83854510
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyphenyl)-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 4-(2-hydroxyphenyl)-1,1-dioxothiolane-3-carboxylic acid (CID 84805326) is 4-(2-hydroxyphenyl)-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxyphenyl)-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 4-(2-hydroxyphenyl)-1,1-dioxothiolane-3-carboxylic acid is O=C(O)C1CS(=O)(=O)CC1c1ccccc1O.
What is the InChIKey of 4-(2-hydroxyphenyl)-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is ZYTIPNKALOZWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S/c12-10-4-2-1-3-7(10)8-5-17(15,16)6-9(8)11(13)14/h1-4,8-9,12H,5-6H2,(H,13,14).
What are the key properties of 4-(2-hydroxyphenyl)-1,1-dioxothiolane-3-carboxylic acid?
4-(2-hydroxyphenyl)-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 256.28 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyphenyl)-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 84805326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).