2-[2-[2-methyl-6-(phosphanyloxymethyl)-4-sulfanylphenoxy]phosphanyloxyphenyl]phenol

C20H20O4P2S — CID 142850473

IUPAC2-[2-[2-methyl-6-(phosphanyloxymethyl)-4-sulfanylphenoxy]phosphanyloxyphenyl]phenol
SMILESCc1cc(S)cc(COP)c1OPOc1ccccc1-c1ccccc1O
InChIInChI=1S/C20H20O4P2S/c1-13-10-15(27)11-14(12-22-25)20(13)24-26-23-19-9-5-3-7-17(19)16-6-2-4-8-18(16)21/h2-11,21,26-27H,12,25H2,1H3
InChIKeyBSPJLLJTEXPTAW-UHFFFAOYSA-N
MW418.39 g/mol
LogP5.93
Rot. Bonds7

About 2-[2-[2-methyl-6-(phosphanyloxymethyl)-4-sulfanylphenoxy]phosphanyloxyphenyl]phenol

2-[2-[2-methyl-6-(phosphanyloxymethyl)-4-sulfanylphenoxy]phosphanyloxyphenyl]phenol (PubChem CID 142850473) has the molecular formula C20H20O4P2S and a molecular weight of 418.39 g/mol. Its IUPAC name is 2-[2-[2-methyl-6-(phosphanyloxymethyl)-4-sulfanylphenoxy]phosphanyloxyphenyl]phenol.

Molecular Properties

Compound Name2-[2-[2-methyl-6-(phosphanyloxymethyl)-4-sulfanylphenoxy]phosphanyloxyphenyl]phenol
PubChem CID142850473
Molecular FormulaC20H20O4P2S
Molecular Weight418.39 g/mol
Exact Mass418.06
IUPAC Name2-[2-[2-methyl-6-(phosphanyloxymethyl)-4-sulfanylphenoxy]phosphanyloxyphenyl]phenol
SMILESCc1cc(S)cc(COP)c1OPOc1ccccc1-c1ccccc1O
InChIInChI=1S/C20H20O4P2S/c1-13-10-15(27)11-14(12-22-25)20(13)24-26-23-19-9-5-3-7-17(19)16-6-2-4-8-18(16)21/h2-11,21,26-27H,12,25H2,1H3
InChIKeyBSPJLLJTEXPTAW-UHFFFAOYSA-N
XLogP5.93
TPSA47.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.39
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyphenyl)phenol;2-[2-[2-methyl-6-(phosphanyloxymethyl)-4-sulfanylphenoxy]phosphanyloxyphenyl]phenol
CID 142850472
2-[[2-(2-hydroxyphenyl)phenoxy]phosphanyloxymethyl]phenol
CID 142850467
[2-methyl-6-[(2-methylphenoxy)phosphanyloxymethyl]-4-methylsulfanylphenoxy]-(2-methylphenoxy)phosphane
CID 142850509
2-[2-[2-(2-hydroxyphenyl)propan-2-yloxyphosphanyloxy]phenyl]phenol
CID 142850685
2-(4-methylnaphthalen-1-yl)phenol
CID 53405208
2-(2-methoxyphenyl)-4-methylphenol
CID 79020215
2-(2-hydroxyphenyl)-4-methylphenol
CID 10035680
[2-(2-hydroxyphenyl)phenyl] hypoiodite
CID 174339961
methyl-[2-(2-phosphanyloxyphenyl)phenoxy]phosphane
CID 21130910
5-chloro-2-(2-methoxyphenyl)-4-methylphenol
CID 39232302
5-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]phenol
CID 171115606
ethane;2-(2-methylphenyl)phenol;propane
CID 142042568

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methyl-6-(phosphanyloxymethyl)-4-sulfanylphenoxy]phosphanyloxyphenyl]phenol?
The IUPAC name of 2-[2-[2-methyl-6-(phosphanyloxymethyl)-4-sulfanylphenoxy]phosphanyloxyphenyl]phenol (CID 142850473) is 2-[2-[2-methyl-6-(phosphanyloxymethyl)-4-sulfanylphenoxy]phosphanyloxyphenyl]phenol.
What is the SMILES notation for 2-[2-[2-methyl-6-(phosphanyloxymethyl)-4-sulfanylphenoxy]phosphanyloxyphenyl]phenol?
The canonical SMILES for 2-[2-[2-methyl-6-(phosphanyloxymethyl)-4-sulfanylphenoxy]phosphanyloxyphenyl]phenol is Cc1cc(S)cc(COP)c1OPOc1ccccc1-c1ccccc1O.
What is the InChIKey of 2-[2-[2-methyl-6-(phosphanyloxymethyl)-4-sulfanylphenoxy]phosphanyloxyphenyl]phenol?
The InChIKey is BSPJLLJTEXPTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4P2S/c1-13-10-15(27)11-14(12-22-25)20(13)24-26-23-19-9-5-3-7-17(19)16-6-2-4-8-18(16)21/h2-11,21,26-27H,12,25H2,1H3.
What are the key properties of 2-[2-[2-methyl-6-(phosphanyloxymethyl)-4-sulfanylphenoxy]phosphanyloxyphenyl]phenol?
2-[2-[2-methyl-6-(phosphanyloxymethyl)-4-sulfanylphenoxy]phosphanyloxyphenyl]phenol has a molecular weight of 418.39 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methyl-6-(phosphanyloxymethyl)-4-sulfanylphenoxy]phosphanyloxyphenyl]phenol is sourced from PubChem (CID 142850473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).