methyl 2-(2-formylphenyl)sulfanylbenzoate

C15H12O3S — CID 139661382

IUPACmethyl 2-(2-formylphenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1ccccc1C=O
InChIInChI=1S/C15H12O3S/c1-18-15(17)12-7-3-5-9-14(12)19-13-8-4-2-6-11(13)10-16/h2-10H,1H3
InChIKeyLBPNIKHSTNFGIQ-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.44
Rot. Bonds4

About methyl 2-(2-formylphenyl)sulfanylbenzoate

methyl 2-(2-formylphenyl)sulfanylbenzoate (PubChem CID 139661382) has the molecular formula C15H12O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 2-(2-formylphenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2-formylphenyl)sulfanylbenzoate
PubChem CID139661382
Molecular FormulaC15H12O3S
Molecular Weight272.33 g/mol
Exact Mass272.05
IUPAC Namemethyl 2-(2-formylphenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1ccccc1C=O
InChIInChI=1S/C15H12O3S/c1-18-15(17)12-7-3-5-9-14(12)19-13-8-4-2-6-11(13)10-16/h2-10H,1H3
InChIKeyLBPNIKHSTNFGIQ-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-(3-formylphenyl)sulfanylbenzoate
CID 139661372
2-(2-methoxyphenyl)sulfanylbenzaldehyde
CID 12946428
methyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate
CID 139661591
methyl 2-(2,4-diaminophenyl)sulfanylbenzoate
CID 5298639
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate
CID 118368536
methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate
CID 118368546
methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate
CID 113333426
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[(E)-3-oxoprop-1-enyl]benzoate
CID 12656130
methyl 2-(dimethylcarbamoylsulfanyl)benzoate
CID 21014334
methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-formylphenyl)sulfanylbenzoate?
The IUPAC name of methyl 2-(2-formylphenyl)sulfanylbenzoate (CID 139661382) is methyl 2-(2-formylphenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 2-(2-formylphenyl)sulfanylbenzoate?
The canonical SMILES for methyl 2-(2-formylphenyl)sulfanylbenzoate is COC(=O)c1ccccc1Sc1ccccc1C=O.
What is the InChIKey of methyl 2-(2-formylphenyl)sulfanylbenzoate?
The InChIKey is LBPNIKHSTNFGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c1-18-15(17)12-7-3-5-9-14(12)19-13-8-4-2-6-11(13)10-16/h2-10H,1H3.
What are the key properties of methyl 2-(2-formylphenyl)sulfanylbenzoate?
methyl 2-(2-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-(2-formylphenyl)sulfanylbenzoate is sourced from PubChem (CID 139661382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).