2-(4-formylphenyl)sulfanyl-4,5-dimethylbenzoic acid

C16H14O3S — CID 169227155

IUPAC2-(4-formylphenyl)sulfanyl-4,5-dimethylbenzoic acid
SMILESCc1cc(Sc2ccc(C=O)cc2)c(C(=O)O)cc1C
InChIInChI=1S/C16H14O3S/c1-10-7-14(16(18)19)15(8-11(10)2)20-13-5-3-12(9-17)4-6-13/h3-9H,1-2H3,(H,18,19)
InChIKeyIUWUVYVPLVZUGK-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.97
Rot. Bonds4

About 2-(4-formylphenyl)sulfanyl-4,5-dimethylbenzoic acid

2-(4-formylphenyl)sulfanyl-4,5-dimethylbenzoic acid (PubChem CID 169227155) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-(4-formylphenyl)sulfanyl-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(4-formylphenyl)sulfanyl-4,5-dimethylbenzoic acid
PubChem CID169227155
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name2-(4-formylphenyl)sulfanyl-4,5-dimethylbenzoic acid
SMILESCc1cc(Sc2ccc(C=O)cc2)c(C(=O)O)cc1C
InChIInChI=1S/C16H14O3S/c1-10-7-14(16(18)19)15(8-11(10)2)20-13-5-3-12(9-17)4-6-13/h3-9H,1-2H3,(H,18,19)
InChIKeyIUWUVYVPLVZUGK-UHFFFAOYSA-N
XLogP3.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(4-formylphenyl)sulfanyl-N,N-dimethylbenzamide
CID 54287350
2-(4-formylphenyl)sulfanylpropanoic acid
CID 112704101
2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid
CID 81293580
3-bromo-4-(4-methylphenyl)sulfanylbenzaldehyde
CID 18669010
2-(dimethylamino)-5-formylbenzoic acid
CID 55255252
2-methyl-4-propan-2-ylsulfanylbenzoic acid
CID 81293778
2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid
CID 62510654
4-(4-fluorophenyl)sulfanyl-6-methylpyridine-3-carboxylic acid
CID 81238999
4-(4-formylphenyl)-2-methoxybenzoic acid
CID 53225183
5-formyl-2-hydroxy-3-methylbenzoic acid
CID 158743279
6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid
CID 81238328
4-hydroxybenzaldehyde;2,4,5-trimethoxybenzoic acid
CID 157275150

Frequently Asked Questions

What is the IUPAC name of 2-(4-formylphenyl)sulfanyl-4,5-dimethylbenzoic acid?
The IUPAC name of 2-(4-formylphenyl)sulfanyl-4,5-dimethylbenzoic acid (CID 169227155) is 2-(4-formylphenyl)sulfanyl-4,5-dimethylbenzoic acid.
What is the SMILES notation for 2-(4-formylphenyl)sulfanyl-4,5-dimethylbenzoic acid?
The canonical SMILES for 2-(4-formylphenyl)sulfanyl-4,5-dimethylbenzoic acid is Cc1cc(Sc2ccc(C=O)cc2)c(C(=O)O)cc1C.
What is the InChIKey of 2-(4-formylphenyl)sulfanyl-4,5-dimethylbenzoic acid?
The InChIKey is IUWUVYVPLVZUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-10-7-14(16(18)19)15(8-11(10)2)20-13-5-3-12(9-17)4-6-13/h3-9H,1-2H3,(H,18,19).
What are the key properties of 2-(4-formylphenyl)sulfanyl-4,5-dimethylbenzoic acid?
2-(4-formylphenyl)sulfanyl-4,5-dimethylbenzoic acid has a molecular weight of 286.35 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylphenyl)sulfanyl-4,5-dimethylbenzoic acid is sourced from PubChem (CID 169227155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).