2-(4-chlorophenyl)sulfanyl-4-(4-methoxyphenyl)-4-oxobutanoic acid

C17H15ClO4S — CID 10383272

IUPAC2-(4-chlorophenyl)sulfanyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)CC(Sc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C17H15ClO4S/c1-22-13-6-2-11(3-7-13)15(19)10-16(17(20)21)23-14-8-4-12(18)5-9-14/h2-9,16H,10H2,1H3,(H,20,21)
InChIKeyVESMIJYBEGTTIL-UHFFFAOYSA-N
MW350.82 g/mol
LogP4.17
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanyl-4-(4-methoxyphenyl)-4-oxobutanoic acid

2-(4-chlorophenyl)sulfanyl-4-(4-methoxyphenyl)-4-oxobutanoic acid (PubChem CID 10383272) has the molecular formula C17H15ClO4S and a molecular weight of 350.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-4-(4-methoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
PubChem CID10383272
Molecular FormulaC17H15ClO4S
Molecular Weight350.82 g/mol
Exact Mass350.04
IUPAC Name2-(4-chlorophenyl)sulfanyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)CC(Sc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C17H15ClO4S/c1-22-13-6-2-11(3-7-13)15(19)10-16(17(20)21)23-14-8-4-12(18)5-9-14/h2-9,16H,10H2,1H3,(H,20,21)
InChIKeyVESMIJYBEGTTIL-UHFFFAOYSA-N
XLogP4.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-{[2-(4-Methoxyphenyl)-2-oxoethyl]sulfanyl}benzoic acid
CID 1539829
4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-chloro-3-((4-methoxyphenyl)methylene)-, (Z)-
CID 5702966
4-(4-Ethoxyphenyl)-2-[(4-methylphenyl)sulfanyl]-4-oxobutanoic acid
CID 3912200
S-(4-chlorophenyl) 3,4-dimethoxybenzenecarbothioate
CID 886393
Cyto11B8
CID 2745251
4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-enoyl]benzoic acid
CID 52945844
2-(2-Chlorophenyl)sulfanyl-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 118708926
3-(4-Chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 2731434
1-(4-Chlorophenyl)-3-(4-methoxyphenyl)-3-phenylthiopropan-1-one
CID 4176195
2-(Cyclohexylsulfanyl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 4537121
1-Propanone, 2-[(4-chlorophenyl)thio]-1-(3,4-dimethoxyphenyl)-
CID 10449706
3-(4-Chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 56665188

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-4-(4-methoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-4-(4-methoxyphenyl)-4-oxobutanoic acid (CID 10383272) is 2-(4-chlorophenyl)sulfanyl-4-(4-methoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-4-(4-methoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-4-(4-methoxyphenyl)-4-oxobutanoic acid is COc1ccc(C(=O)CC(Sc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-4-(4-methoxyphenyl)-4-oxobutanoic acid?
The InChIKey is VESMIJYBEGTTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4S/c1-22-13-6-2-11(3-7-13)15(19)10-16(17(20)21)23-14-8-4-12(18)5-9-14/h2-9,16H,10H2,1H3,(H,20,21).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-4-(4-methoxyphenyl)-4-oxobutanoic acid?
2-(4-chlorophenyl)sulfanyl-4-(4-methoxyphenyl)-4-oxobutanoic acid has a molecular weight of 350.82 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-4-(4-methoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 10383272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).