4-(4-methylphenyl)-1,1-dioxothiolane-3-carboxylic acid

C12H14O4S — CID 84804736

IUPAC4-(4-methylphenyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESCc1ccc(C2CS(=O)(=O)CC2C(=O)O)cc1
InChIInChI=1S/C12H14O4S/c1-8-2-4-9(5-3-8)10-6-17(15,16)7-11(10)12(13)14/h2-5,10-11H,6-7H2,1H3,(H,13,14)
InChIKeyXVULEMNMMRUEMB-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.21
Rot. Bonds2

About 4-(4-methylphenyl)-1,1-dioxothiolane-3-carboxylic acid

4-(4-methylphenyl)-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 84804736) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-(4-methylphenyl)-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-1,1-dioxothiolane-3-carboxylic acid
PubChem CID84804736
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name4-(4-methylphenyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESCc1ccc(C2CS(=O)(=O)CC2C(=O)O)cc1
InChIInChI=1S/C12H14O4S/c1-8-2-4-9(5-3-8)10-6-17(15,16)7-11(10)12(13)14/h2-5,10-11H,6-7H2,1H3,(H,13,14)
InChIKeyXVULEMNMMRUEMB-UHFFFAOYSA-N
XLogP1.21
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methoxyphenyl)-1,1-dioxothiolane-3-carboxylic acid
CID 84809134
2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 23423017
(3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124669579
trans-(1R,2R)-2-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 54256967
4-(2-hydroxyphenyl)-1,1-dioxothiolane-3-carboxylic acid
CID 84805326
(3R,4R)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 7145905
1-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]ethanone
CID 39057983
4-tert-butyl-2-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 81020836
4-(4-methylphenyl)oxane-3-carboxylic acid
CID 84787423
(1S,3R,4R)-1-amino-4-(4-methylphenyl)cyclopentane-1,3-dicarboxylic acid
CID 11347096
3-methyl-5-(4-methylphenyl)-1,4-thiazinane 1,1-dioxide
CID 66218189
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 4-(4-methylphenyl)-1,1-dioxothiolane-3-carboxylic acid (CID 84804736) is 4-(4-methylphenyl)-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 4-(4-methylphenyl)-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 4-(4-methylphenyl)-1,1-dioxothiolane-3-carboxylic acid is Cc1ccc(C2CS(=O)(=O)CC2C(=O)O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is XVULEMNMMRUEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-8-2-4-9(5-3-8)10-6-17(15,16)7-11(10)12(13)14/h2-5,10-11H,6-7H2,1H3,(H,13,14).
What are the key properties of 4-(4-methylphenyl)-1,1-dioxothiolane-3-carboxylic acid?
4-(4-methylphenyl)-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 254.31 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 84804736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).