[3-(4-formylphenyl)sulfanylphenyl] acetate

C15H12O3S — CID 59601633

IUPAC[3-(4-formylphenyl)sulfanylphenyl] acetate
SMILESCC(=O)Oc1cccc(Sc2ccc(C=O)cc2)c1
InChIInChI=1S/C15H12O3S/c1-11(17)18-13-3-2-4-15(9-13)19-14-7-5-12(10-16)6-8-14/h2-10H,1H3
InChIKeyXQFOIJRTCSXRIP-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.58
Rot. Bonds4

About [3-(4-formylphenyl)sulfanylphenyl] acetate

[3-(4-formylphenyl)sulfanylphenyl] acetate (PubChem CID 59601633) has the molecular formula C15H12O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is [3-(4-formylphenyl)sulfanylphenyl] acetate.

Molecular Properties

Compound Name[3-(4-formylphenyl)sulfanylphenyl] acetate
PubChem CID59601633
Molecular FormulaC15H12O3S
Molecular Weight272.33 g/mol
Exact Mass272.05
IUPAC Name[3-(4-formylphenyl)sulfanylphenyl] acetate
SMILESCC(=O)Oc1cccc(Sc2ccc(C=O)cc2)c1
InChIInChI=1S/C15H12O3S/c1-11(17)18-13-3-2-4-15(9-13)19-14-7-5-12(10-16)6-8-14/h2-10H,1H3
InChIKeyXQFOIJRTCSXRIP-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-formylphenyl)phenyl] acetate
CID 86180211
[3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 22602097
(3-phenylsulfanylphenyl) phosphanylformate
CID 20789561
3-methoxy-2-(3-phenylsulfanylphenoxy)prop-2-enoic acid
CID 67855467
(4-formylphenyl) 2,5-diacetyloxybenzoate
CID 11624300
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356080
[3-[(1Z,4Z)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 92532658
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356079
[4-[3-(butylamino)phenyl]sulfanylphenyl] acetate
CID 91607572
[4-[3-(dibutylamino)phenyl]sulfanylphenyl] acetate
CID 91374265
(3-formylphenyl) N,N-diethylcarbamate
CID 46832010
bis(3-formylphenyl) oxalate
CID 10968521

Frequently Asked Questions

What is the IUPAC name of [3-(4-formylphenyl)sulfanylphenyl] acetate?
The IUPAC name of [3-(4-formylphenyl)sulfanylphenyl] acetate (CID 59601633) is [3-(4-formylphenyl)sulfanylphenyl] acetate.
What is the SMILES notation for [3-(4-formylphenyl)sulfanylphenyl] acetate?
The canonical SMILES for [3-(4-formylphenyl)sulfanylphenyl] acetate is CC(=O)Oc1cccc(Sc2ccc(C=O)cc2)c1.
What is the InChIKey of [3-(4-formylphenyl)sulfanylphenyl] acetate?
The InChIKey is XQFOIJRTCSXRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c1-11(17)18-13-3-2-4-15(9-13)19-14-7-5-12(10-16)6-8-14/h2-10H,1H3.
What are the key properties of [3-(4-formylphenyl)sulfanylphenyl] acetate?
[3-(4-formylphenyl)sulfanylphenyl] acetate has a molecular weight of 272.33 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-formylphenyl)sulfanylphenyl] acetate is sourced from PubChem (CID 59601633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).