4-[(4-formylphenyl)sulfanylmethyl]benzoic acid

C15H12O3S — CID 113384661

IUPAC4-[(4-formylphenyl)sulfanylmethyl]benzoic acid
SMILESO=Cc1ccc(SCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C15H12O3S/c16-9-11-3-7-14(8-4-11)19-10-12-1-5-13(6-2-12)15(17)18/h1-9H,10H2,(H,17,18)
InChIKeySFGWBNIBOHZXHB-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.49
Rot. Bonds5

About 4-[(4-formylphenyl)sulfanylmethyl]benzoic acid

4-[(4-formylphenyl)sulfanylmethyl]benzoic acid (PubChem CID 113384661) has the molecular formula C15H12O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-[(4-formylphenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-formylphenyl)sulfanylmethyl]benzoic acid
PubChem CID113384661
Molecular FormulaC15H12O3S
Molecular Weight272.33 g/mol
Exact Mass272.05
IUPAC Name4-[(4-formylphenyl)sulfanylmethyl]benzoic acid
SMILESO=Cc1ccc(SCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C15H12O3S/c16-9-11-3-7-14(8-4-11)19-10-12-1-5-13(6-2-12)15(17)18/h1-9H,10H2,(H,17,18)
InChIKeySFGWBNIBOHZXHB-UHFFFAOYSA-N
XLogP3.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.49
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

azanium 4-formylbenzoic acid
CID 21271797
4-formylbenzoic acid;methoxymethane
CID 145138975
4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde
CID 113384650
4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 79149177
4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene
CID 20553533
4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid
CID 87579958
4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid
CID 90463094
4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol
CID 175368400
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
1,4-bis[(4-ethenylphenyl)methylsulfanyl]benzene
CID 14745002
6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]pyridine-3-carboxylic acid
CID 113374082
4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 4694138

Frequently Asked Questions

What is the IUPAC name of 4-[(4-formylphenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(4-formylphenyl)sulfanylmethyl]benzoic acid (CID 113384661) is 4-[(4-formylphenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(4-formylphenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(4-formylphenyl)sulfanylmethyl]benzoic acid is O=Cc1ccc(SCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-formylphenyl)sulfanylmethyl]benzoic acid?
The InChIKey is SFGWBNIBOHZXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c16-9-11-3-7-14(8-4-11)19-10-12-1-5-13(6-2-12)15(17)18/h1-9H,10H2,(H,17,18).
What are the key properties of 4-[(4-formylphenyl)sulfanylmethyl]benzoic acid?
4-[(4-formylphenyl)sulfanylmethyl]benzoic acid has a molecular weight of 272.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-formylphenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 113384661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).