methyl 2-(3-formylphenyl)sulfanylbenzoate

C15H12O3S — CID 139661372

IUPACmethyl 2-(3-formylphenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1cccc(C=O)c1
InChIInChI=1S/C15H12O3S/c1-18-15(17)13-7-2-3-8-14(13)19-12-6-4-5-11(9-12)10-16/h2-10H,1H3
InChIKeyBDJPIUVYEMUWAH-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.44
Rot. Bonds4

About methyl 2-(3-formylphenyl)sulfanylbenzoate

methyl 2-(3-formylphenyl)sulfanylbenzoate (PubChem CID 139661372) has the molecular formula C15H12O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 2-(3-formylphenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-(3-formylphenyl)sulfanylbenzoate
PubChem CID139661372
Molecular FormulaC15H12O3S
Molecular Weight272.33 g/mol
Exact Mass272.05
IUPAC Namemethyl 2-(3-formylphenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1cccc(C=O)c1
InChIInChI=1S/C15H12O3S/c1-18-15(17)13-7-2-3-8-14(13)19-12-6-4-5-11(9-12)10-16/h2-10H,1H3
InChIKeyBDJPIUVYEMUWAH-UHFFFAOYSA-N
XLogP3.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-formylphenyl)sulfanylbenzoate
CID 139661382
methyl 5-methyl-2-phenylsulfanylbenzoate
CID 21481132
methyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate
CID 86629696
methyl 2-(2,4-diaminophenyl)sulfanylbenzoate
CID 5298639
methyl 5-(3-formylphenyl)-2-hydroxybenzoate
CID 5105759
methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate
CID 115547462
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 5-amino-2-(3-bromophenyl)sulfanylbenzoate
CID 62805887
[3-(4-methylsulfanylphenyl)sulfanylbenzoyl] 2-(4-methylsulfanylphenyl)sulfanylbenzoate
CID 56692255
methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate
CID 118368546
methyl 4-(3-formylphenyl)sulfanylbutanoate
CID 66355140
2-(4-formylphenyl)sulfanyl-N,N-dimethylbenzamide
CID 54287350

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-formylphenyl)sulfanylbenzoate?
The IUPAC name of methyl 2-(3-formylphenyl)sulfanylbenzoate (CID 139661372) is methyl 2-(3-formylphenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 2-(3-formylphenyl)sulfanylbenzoate?
The canonical SMILES for methyl 2-(3-formylphenyl)sulfanylbenzoate is COC(=O)c1ccccc1Sc1cccc(C=O)c1.
What is the InChIKey of methyl 2-(3-formylphenyl)sulfanylbenzoate?
The InChIKey is BDJPIUVYEMUWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c1-18-15(17)13-7-2-3-8-14(13)19-12-6-4-5-11(9-12)10-16/h2-10H,1H3.
What are the key properties of methyl 2-(3-formylphenyl)sulfanylbenzoate?
methyl 2-(3-formylphenyl)sulfanylbenzoate has a molecular weight of 272.33 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-formylphenyl)sulfanylbenzoate is sourced from PubChem (CID 139661372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).