[3-methyl-2-(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-5-methylsulfanylphenyl]methyl bis(5-methyl-2-propan-2-ylphenyl) phosphite

C39H50O5P2S — CID 142850589

IUPAC[3-methyl-2-(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-5-methylsulfanylphenyl]methyl bis(5-methyl-2-propan-2-ylphenyl) phosphite
SMILESCSc1cc(C)c(OPOc2cc(C)ccc2C(C)C)c(COP(Oc2cc(C)ccc2C(C)C)Oc2cc(C)ccc2C(C)C)c1
InChIInChI=1S/C39H50O5P2S/c1-24(2)33-15-12-27(7)18-36(33)41-45-42-39-30(10)21-32(47-11)22-31(39)23-40-46(43-37-19-28(8)13-16-34(37)25(3)4)44-38-20-29(9)14-17-35(38)26(5)6/h12-22,24-26,45H,23H2,1-11H3
InChIKeyWAJAWOLXBWXRDD-UHFFFAOYSA-N
MW692.84 g/mol
LogP12.88
Rot. Bonds15

About [3-methyl-2-(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-5-methylsulfanylphenyl]methyl bis(5-methyl-2-propan-2-ylphenyl) phosphite

[3-methyl-2-(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-5-methylsulfanylphenyl]methyl bis(5-methyl-2-propan-2-ylphenyl) phosphite (PubChem CID 142850589) has the molecular formula C39H50O5P2S and a molecular weight of 692.84 g/mol. Its IUPAC name is [3-methyl-2-(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-5-methylsulfanylphenyl]methyl bis(5-methyl-2-propan-2-ylphenyl) phosphite.

Molecular Properties

Compound Name[3-methyl-2-(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-5-methylsulfanylphenyl]methyl bis(5-methyl-2-propan-2-ylphenyl) phosphite
PubChem CID142850589
Molecular FormulaC39H50O5P2S
Molecular Weight692.84 g/mol
Exact Mass692.29
IUPAC Name[3-methyl-2-(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-5-methylsulfanylphenyl]methyl bis(5-methyl-2-propan-2-ylphenyl) phosphite
SMILESCSc1cc(C)c(OPOc2cc(C)ccc2C(C)C)c(COP(Oc2cc(C)ccc2C(C)C)Oc2cc(C)ccc2C(C)C)c1
InChIInChI=1S/C39H50O5P2S/c1-24(2)33-15-12-27(7)18-36(33)41-45-42-39-30(10)21-32(47-11)22-31(39)23-40-46(43-37-19-28(8)13-16-34(37)25(3)4)44-38-20-29(9)14-17-35(38)26(5)6/h12-22,24-26,45H,23H2,1-11H3
InChIKeyWAJAWOLXBWXRDD-UHFFFAOYSA-N
XLogP12.88
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 142850621
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CID 130412072
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CID 139383128
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Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-5-methylsulfanylphenyl]methyl bis(5-methyl-2-propan-2-ylphenyl) phosphite?
The IUPAC name of [3-methyl-2-(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-5-methylsulfanylphenyl]methyl bis(5-methyl-2-propan-2-ylphenyl) phosphite (CID 142850589) is [3-methyl-2-(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-5-methylsulfanylphenyl]methyl bis(5-methyl-2-propan-2-ylphenyl) phosphite.
What is the SMILES notation for [3-methyl-2-(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-5-methylsulfanylphenyl]methyl bis(5-methyl-2-propan-2-ylphenyl) phosphite?
The canonical SMILES for [3-methyl-2-(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-5-methylsulfanylphenyl]methyl bis(5-methyl-2-propan-2-ylphenyl) phosphite is CSc1cc(C)c(OPOc2cc(C)ccc2C(C)C)c(COP(Oc2cc(C)ccc2C(C)C)Oc2cc(C)ccc2C(C)C)c1.
What is the InChIKey of [3-methyl-2-(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-5-methylsulfanylphenyl]methyl bis(5-methyl-2-propan-2-ylphenyl) phosphite?
The InChIKey is WAJAWOLXBWXRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50O5P2S/c1-24(2)33-15-12-27(7)18-36(33)41-45-42-39-30(10)21-32(47-11)22-31(39)23-40-46(43-37-19-28(8)13-16-34(37)25(3)4)44-38-20-29(9)14-17-35(38)26(5)6/h12-22,24-26,45H,23H2,1-11H3.
What are the key properties of [3-methyl-2-(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-5-methylsulfanylphenyl]methyl bis(5-methyl-2-propan-2-ylphenyl) phosphite?
[3-methyl-2-(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-5-methylsulfanylphenyl]methyl bis(5-methyl-2-propan-2-ylphenyl) phosphite has a molecular weight of 692.84 g/mol, XLogP of 12.88, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-5-methylsulfanylphenyl]methyl bis(5-methyl-2-propan-2-ylphenyl) phosphite is sourced from PubChem (CID 142850589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).