[4-(2,4-dihydroxyphenyl)sulfanyl-3-hydroxyphenyl] 3-phenylpropanoate

C21H18O5S — CID 46940222

IUPAC[4-(2,4-dihydroxyphenyl)sulfanyl-3-hydroxyphenyl] 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)Oc1ccc(Sc2ccc(O)cc2O)c(O)c1
InChIInChI=1S/C21H18O5S/c22-15-7-9-19(17(23)12-15)27-20-10-8-16(13-18(20)24)26-21(25)11-6-14-4-2-1-3-5-14/h1-5,7-10,12-13,22-24H,6,11H2
InChIKeyWJXLKGVYYHEJOV-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.49
Rot. Bonds6

About [4-(2,4-dihydroxyphenyl)sulfanyl-3-hydroxyphenyl] 3-phenylpropanoate

[4-(2,4-dihydroxyphenyl)sulfanyl-3-hydroxyphenyl] 3-phenylpropanoate (PubChem CID 46940222) has the molecular formula C21H18O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is [4-(2,4-dihydroxyphenyl)sulfanyl-3-hydroxyphenyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[4-(2,4-dihydroxyphenyl)sulfanyl-3-hydroxyphenyl] 3-phenylpropanoate
PubChem CID46940222
Molecular FormulaC21H18O5S
Molecular Weight382.44 g/mol
Exact Mass382.09
IUPAC Name[4-(2,4-dihydroxyphenyl)sulfanyl-3-hydroxyphenyl] 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)Oc1ccc(Sc2ccc(O)cc2O)c(O)c1
InChIInChI=1S/C21H18O5S/c22-15-7-9-19(17(23)12-15)27-20-10-8-16(13-18(20)24)26-21(25)11-6-14-4-2-1-3-5-14/h1-5,7-10,12-13,22-24H,6,11H2
InChIKeyWJXLKGVYYHEJOV-UHFFFAOYSA-N
XLogP4.49
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) 3-phenylpropanoate
CID 733835
CID 70464798
CID 70464798
(4-hydroxyphenyl) 4-phenylbutanoate
CID 66680445
(4-fluorophenyl) 3-phenylpropanoate
CID 562084
[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 3-phenylpropanoate
CID 5330553
(2,5-dimethylphenyl) 3-phenylpropanoate
CID 699916
(4-phenylmethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221107
[3-(2-amino-2-methylpropyl)phenyl] 3-phenylpropanoate
CID 91017548
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
bis(3,4-dihydroxyphenyl) heptanedioate
CID 139661214
[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate
CID 3875588
(5-bromo-3-pyridinyl) 3-phenylpropanoate
CID 44583587

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dihydroxyphenyl)sulfanyl-3-hydroxyphenyl] 3-phenylpropanoate?
The IUPAC name of [4-(2,4-dihydroxyphenyl)sulfanyl-3-hydroxyphenyl] 3-phenylpropanoate (CID 46940222) is [4-(2,4-dihydroxyphenyl)sulfanyl-3-hydroxyphenyl] 3-phenylpropanoate.
What is the SMILES notation for [4-(2,4-dihydroxyphenyl)sulfanyl-3-hydroxyphenyl] 3-phenylpropanoate?
The canonical SMILES for [4-(2,4-dihydroxyphenyl)sulfanyl-3-hydroxyphenyl] 3-phenylpropanoate is O=C(CCc1ccccc1)Oc1ccc(Sc2ccc(O)cc2O)c(O)c1.
What is the InChIKey of [4-(2,4-dihydroxyphenyl)sulfanyl-3-hydroxyphenyl] 3-phenylpropanoate?
The InChIKey is WJXLKGVYYHEJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5S/c22-15-7-9-19(17(23)12-15)27-20-10-8-16(13-18(20)24)26-21(25)11-6-14-4-2-1-3-5-14/h1-5,7-10,12-13,22-24H,6,11H2.
What are the key properties of [4-(2,4-dihydroxyphenyl)sulfanyl-3-hydroxyphenyl] 3-phenylpropanoate?
[4-(2,4-dihydroxyphenyl)sulfanyl-3-hydroxyphenyl] 3-phenylpropanoate has a molecular weight of 382.44 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dihydroxyphenyl)sulfanyl-3-hydroxyphenyl] 3-phenylpropanoate is sourced from PubChem (CID 46940222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).