[4-(4-hydroxy-3-phenylphenyl)sulfanyl-2-phenylphenyl] prop-2-enoate

C27H20O3S — CID 163537860

IUPAC[4-(4-hydroxy-3-phenylphenyl)sulfanyl-2-phenylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(Sc2ccc(O)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C27H20O3S/c1-2-27(29)30-26-16-14-22(18-24(26)20-11-7-4-8-12-20)31-21-13-15-25(28)23(17-21)19-9-5-3-6-10-19/h2-18,28H,1H2
InChIKeyDYOCBMLLQUMDGF-UHFFFAOYSA-N
MW424.52 g/mol
LogP6.97
Rot. Bonds6

About [4-(4-hydroxy-3-phenylphenyl)sulfanyl-2-phenylphenyl] prop-2-enoate

[4-(4-hydroxy-3-phenylphenyl)sulfanyl-2-phenylphenyl] prop-2-enoate (PubChem CID 163537860) has the molecular formula C27H20O3S and a molecular weight of 424.52 g/mol. Its IUPAC name is [4-(4-hydroxy-3-phenylphenyl)sulfanyl-2-phenylphenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(4-hydroxy-3-phenylphenyl)sulfanyl-2-phenylphenyl] prop-2-enoate
PubChem CID163537860
Molecular FormulaC27H20O3S
Molecular Weight424.52 g/mol
Exact Mass424.11
IUPAC Name[4-(4-hydroxy-3-phenylphenyl)sulfanyl-2-phenylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(Sc2ccc(O)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C27H20O3S/c1-2-27(29)30-26-16-14-22(18-24(26)20-11-7-4-8-12-20)31-21-13-15-25(28)23(17-21)19-9-5-3-6-10-19/h2-18,28H,1H2
InChIKeyDYOCBMLLQUMDGF-UHFFFAOYSA-N
XLogP6.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyphenyl)phenol;[2-(2-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 160674288
(3-hydroxy-4-phenylphenyl) prop-2-enoate
CID 175065018
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
[4-[4-(4-prop-2-enoyloxyphenyl)sulfanylphenyl]sulfanylphenyl] prop-2-enoate
CID 59739086
bis(2-methylpropane);bis(2-phenyl-4-(3-phenyl-4-prop-1-en-2-yloxyphenyl)phenol)
CID 143426467
benzoic acid;(2-hydroxyphenyl) prop-2-enoate
CID 174625141
azane;(2-ethyl-3-methyl-4-phenylphenyl) prop-2-enoate;hydrochloride
CID 174661584
benzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate
CID 174882954
(2,4-diphenylphenyl) hydrogen carbonate
CID 121292233
(2-hydroxy-3-phenylphenyl) prop-2-eneperoxoate
CID 152730750
[6-phenyl-2-(2-phenylphenyl)-3-prop-2-enoyloxyphenyl] 2-methylprop-2-enoate
CID 141213941
[2,4,6-tris(naphthalen-2-ylsulfanyl)phenyl]methyl prop-2-enoate
CID 118070045

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxy-3-phenylphenyl)sulfanyl-2-phenylphenyl] prop-2-enoate?
The IUPAC name of [4-(4-hydroxy-3-phenylphenyl)sulfanyl-2-phenylphenyl] prop-2-enoate (CID 163537860) is [4-(4-hydroxy-3-phenylphenyl)sulfanyl-2-phenylphenyl] prop-2-enoate.
What is the SMILES notation for [4-(4-hydroxy-3-phenylphenyl)sulfanyl-2-phenylphenyl] prop-2-enoate?
The canonical SMILES for [4-(4-hydroxy-3-phenylphenyl)sulfanyl-2-phenylphenyl] prop-2-enoate is C=CC(=O)Oc1ccc(Sc2ccc(O)c(-c3ccccc3)c2)cc1-c1ccccc1.
What is the InChIKey of [4-(4-hydroxy-3-phenylphenyl)sulfanyl-2-phenylphenyl] prop-2-enoate?
The InChIKey is DYOCBMLLQUMDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O3S/c1-2-27(29)30-26-16-14-22(18-24(26)20-11-7-4-8-12-20)31-21-13-15-25(28)23(17-21)19-9-5-3-6-10-19/h2-18,28H,1H2.
What are the key properties of [4-(4-hydroxy-3-phenylphenyl)sulfanyl-2-phenylphenyl] prop-2-enoate?
[4-(4-hydroxy-3-phenylphenyl)sulfanyl-2-phenylphenyl] prop-2-enoate has a molecular weight of 424.52 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxy-3-phenylphenyl)sulfanyl-2-phenylphenyl] prop-2-enoate is sourced from PubChem (CID 163537860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).