4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide

C22H22NO4PS — CID 90152202

IUPAC4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide
SMILESCc1ccc(S(=O)(=O)N2C(C)C(c3ccccc3)OP2(=O)c2ccccc2)cc1
InChIInChI=1S/C22H22NO4PS/c1-17-13-15-21(16-14-17)29(25,26)23-18(2)22(19-9-5-3-6-10-19)27-28(23,24)20-11-7-4-8-12-20/h3-16,18,22H,1-2H3
InChIKeyBWDDGXLZABUOAQ-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.66
Rot. Bonds4

About 4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide

4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide (PubChem CID 90152202) has the molecular formula C22H22NO4PS and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide.

Molecular Properties

Compound Name4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide
PubChem CID90152202
Molecular FormulaC22H22NO4PS
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC Name4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide
SMILESCc1ccc(S(=O)(=O)N2C(C)C(c3ccccc3)OP2(=O)c2ccccc2)cc1
InChIInChI=1S/C22H22NO4PS/c1-17-13-15-21(16-14-17)29(25,26)23-18(2)22(19-9-5-3-6-10-19)27-28(23,24)20-11-7-4-8-12-20/h3-16,18,22H,1-2H3
InChIKeyBWDDGXLZABUOAQ-UHFFFAOYSA-N
XLogP4.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]ethanone
CID 10937266
(2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide
CID 69240394
3-(4-methylphenyl)sulfonyl-2-phenyl-1,3,2lambda5-oxazaphosphinane 2-oxide
CID 11674712
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
2-(4-methylphenyl)sulfonyl-3-phenyloxaziridine
CID 10967742
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
methyl (E)-3-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]but-2-enoate
CID 177407963
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
CID 102316632
(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-2-ol
CID 11067091
2-benzylidene-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-thiazolidine
CID 137346304

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide?
The IUPAC name of 4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide (CID 90152202) is 4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide.
What is the SMILES notation for 4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide?
The canonical SMILES for 4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide is Cc1ccc(S(=O)(=O)N2C(C)C(c3ccccc3)OP2(=O)c2ccccc2)cc1.
What is the InChIKey of 4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide?
The InChIKey is BWDDGXLZABUOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO4PS/c1-17-13-15-21(16-14-17)29(25,26)23-18(2)22(19-9-5-3-6-10-19)27-28(23,24)20-11-7-4-8-12-20/h3-16,18,22H,1-2H3.
What are the key properties of 4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide?
4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide has a molecular weight of 427.46 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide is sourced from PubChem (CID 90152202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).