2-(2-hydroxy-3-methyl-5-phenylmethoxyphenyl)sulfanyl-2-phenyl-1-(4-phosphanylsulfanyloxyphenyl)ethanone

C28H25O4PS2 — CID 20734940

IUPAC2-(2-hydroxy-3-methyl-5-phenylmethoxyphenyl)sulfanyl-2-phenyl-1-(4-phosphanylsulfanyloxyphenyl)ethanone
SMILESCc1cc(OCc2ccccc2)cc(SC(C(=O)c2ccc(OSP)cc2)c2ccccc2)c1O
InChIInChI=1S/C28H25O4PS2/c1-19-16-24(31-18-20-8-4-2-5-9-20)17-25(26(19)29)34-28(22-10-6-3-7-11-22)27(30)21-12-14-23(15-13-21)32-35-33/h2-17,28-29H,18,33H2,1H3
InChIKeyWBKJPONMMUAAEX-UHFFFAOYSA-N
MW520.61 g/mol
LogP7.81
Rot. Bonds10

About 2-(2-hydroxy-3-methyl-5-phenylmethoxyphenyl)sulfanyl-2-phenyl-1-(4-phosphanylsulfanyloxyphenyl)ethanone

2-(2-hydroxy-3-methyl-5-phenylmethoxyphenyl)sulfanyl-2-phenyl-1-(4-phosphanylsulfanyloxyphenyl)ethanone (PubChem CID 20734940) has the molecular formula C28H25O4PS2 and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-(2-hydroxy-3-methyl-5-phenylmethoxyphenyl)sulfanyl-2-phenyl-1-(4-phosphanylsulfanyloxyphenyl)ethanone.

Molecular Properties

Compound Name2-(2-hydroxy-3-methyl-5-phenylmethoxyphenyl)sulfanyl-2-phenyl-1-(4-phosphanylsulfanyloxyphenyl)ethanone
PubChem CID20734940
Molecular FormulaC28H25O4PS2
Molecular Weight520.61 g/mol
Exact Mass520.09
IUPAC Name2-(2-hydroxy-3-methyl-5-phenylmethoxyphenyl)sulfanyl-2-phenyl-1-(4-phosphanylsulfanyloxyphenyl)ethanone
SMILESCc1cc(OCc2ccccc2)cc(SC(C(=O)c2ccc(OSP)cc2)c2ccccc2)c1O
InChIInChI=1S/C28H25O4PS2/c1-19-16-24(31-18-20-8-4-2-5-9-20)17-25(26(19)29)34-28(22-10-6-3-7-11-22)27(30)21-12-14-23(15-13-21)32-35-33/h2-17,28-29H,18,33H2,1H3
InChIKeyWBKJPONMMUAAEX-UHFFFAOYSA-N
XLogP7.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxy-6-methyl-4-phenylmethoxyphenyl)sulfanyl-1-(4-hydroxyphenyl)-2-[4-tri(propan-2-yl)silyloxyphenyl]ethanone
CID 20734909
2-(2-chloro-6-hydroxy-4-phenylmethoxyphenyl)sulfanyl-2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]ethanone
CID 20734903
2-methyl-4,6-bis(phenylmethoxy)phenol
CID 11301646
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
N-methyl-4-phenylmethoxybenzamide
CID 2996745
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
1,2-bis(4-phenylmethoxyphenyl)butan-1-one
CID 70452916
2-[[(1R)-1-phenylethyl]amino]-1-(4-phenylmethoxyphenyl)propan-1-one
CID 69303198
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805
2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one
CID 146005146
4-phenylmethoxybenzoic acid
CID 68896574
2-bromo-2-nitro-1-(4-phenylmethoxyphenyl)ethanone
CID 174909908

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-methyl-5-phenylmethoxyphenyl)sulfanyl-2-phenyl-1-(4-phosphanylsulfanyloxyphenyl)ethanone?
The IUPAC name of 2-(2-hydroxy-3-methyl-5-phenylmethoxyphenyl)sulfanyl-2-phenyl-1-(4-phosphanylsulfanyloxyphenyl)ethanone (CID 20734940) is 2-(2-hydroxy-3-methyl-5-phenylmethoxyphenyl)sulfanyl-2-phenyl-1-(4-phosphanylsulfanyloxyphenyl)ethanone.
What is the SMILES notation for 2-(2-hydroxy-3-methyl-5-phenylmethoxyphenyl)sulfanyl-2-phenyl-1-(4-phosphanylsulfanyloxyphenyl)ethanone?
The canonical SMILES for 2-(2-hydroxy-3-methyl-5-phenylmethoxyphenyl)sulfanyl-2-phenyl-1-(4-phosphanylsulfanyloxyphenyl)ethanone is Cc1cc(OCc2ccccc2)cc(SC(C(=O)c2ccc(OSP)cc2)c2ccccc2)c1O.
What is the InChIKey of 2-(2-hydroxy-3-methyl-5-phenylmethoxyphenyl)sulfanyl-2-phenyl-1-(4-phosphanylsulfanyloxyphenyl)ethanone?
The InChIKey is WBKJPONMMUAAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25O4PS2/c1-19-16-24(31-18-20-8-4-2-5-9-20)17-25(26(19)29)34-28(22-10-6-3-7-11-22)27(30)21-12-14-23(15-13-21)32-35-33/h2-17,28-29H,18,33H2,1H3.
What are the key properties of 2-(2-hydroxy-3-methyl-5-phenylmethoxyphenyl)sulfanyl-2-phenyl-1-(4-phosphanylsulfanyloxyphenyl)ethanone?
2-(2-hydroxy-3-methyl-5-phenylmethoxyphenyl)sulfanyl-2-phenyl-1-(4-phosphanylsulfanyloxyphenyl)ethanone has a molecular weight of 520.61 g/mol, XLogP of 7.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-methyl-5-phenylmethoxyphenyl)sulfanyl-2-phenyl-1-(4-phosphanylsulfanyloxyphenyl)ethanone is sourced from PubChem (CID 20734940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).