[(3S,5S)-5-(diphenylphosphanylmethyl)-1-methylsulfonylpyrrolidin-3-yl]-diphenylphosphane

C30H31NO2P2S — CID 10744809

IUPAC[(3S,5S)-5-(diphenylphosphanylmethyl)-1-methylsulfonylpyrrolidin-3-yl]-diphenylphosphane
SMILESCS(=O)(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31NO2P2S/c1-36(32,33)31-23-30(35(28-18-10-4-11-19-28)29-20-12-5-13-21-29)22-25(31)24-34(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-21,25,30H,22-24H2,1H3/t25-,30-/m0/s1
InChIKeyZSRKOFHQDCEHCF-QCDSWUKFSA-N
MW531.60 g/mol
LogP4.65
Rot. Bonds8

About [(3S,5S)-5-(diphenylphosphanylmethyl)-1-methylsulfonylpyrrolidin-3-yl]-diphenylphosphane

[(3S,5S)-5-(diphenylphosphanylmethyl)-1-methylsulfonylpyrrolidin-3-yl]-diphenylphosphane (PubChem CID 10744809) has the molecular formula C30H31NO2P2S and a molecular weight of 531.60 g/mol. Its IUPAC name is [(3S,5S)-5-(diphenylphosphanylmethyl)-1-methylsulfonylpyrrolidin-3-yl]-diphenylphosphane.

Molecular Properties

Compound Name[(3S,5S)-5-(diphenylphosphanylmethyl)-1-methylsulfonylpyrrolidin-3-yl]-diphenylphosphane
PubChem CID10744809
Molecular FormulaC30H31NO2P2S
Molecular Weight531.60 g/mol
Exact Mass531.16
IUPAC Name[(3S,5S)-5-(diphenylphosphanylmethyl)-1-methylsulfonylpyrrolidin-3-yl]-diphenylphosphane
SMILESCS(=O)(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31NO2P2S/c1-36(32,33)31-23-30(35(28-18-10-4-11-19-28)29-20-12-5-13-21-29)22-25(31)24-34(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-21,25,30H,22-24H2,1H3/t25-,30-/m0/s1
InChIKeyZSRKOFHQDCEHCF-QCDSWUKFSA-N
XLogP4.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.60
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone
CID 15321970
ethyl 4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 88907993
4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide
CID 87447868
[(3S,5S)-1-bis(3-methylphenyl)phosphoryl-5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]-diphenylphosphane
CID 57179888
4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 87447114
(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]pyrrolidine-1-carboxamide
CID 87448366
[(2R)-4-diphenylphosphanyl-1-methylpyrrolidin-2-yl]-diphenylphosphane
CID 88728895
(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-phenylpyrrolidine-1-sulfonic acid
CID 88678056
methyl (2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 14646170
[(1R,2R,3S,4S)-3-(diphenylphosphanylmethyl)-2-bicyclo[2.2.1]heptanyl]methyl-diphenylphosphane
CID 13296398
(5S)-5-(diphenylphosphanylmethyl)-1,3,3-trimethylpyrrolidin-2-one
CID 102002966
CID 67917543
CID 67917543

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-(diphenylphosphanylmethyl)-1-methylsulfonylpyrrolidin-3-yl]-diphenylphosphane?
The IUPAC name of [(3S,5S)-5-(diphenylphosphanylmethyl)-1-methylsulfonylpyrrolidin-3-yl]-diphenylphosphane (CID 10744809) is [(3S,5S)-5-(diphenylphosphanylmethyl)-1-methylsulfonylpyrrolidin-3-yl]-diphenylphosphane.
What is the SMILES notation for [(3S,5S)-5-(diphenylphosphanylmethyl)-1-methylsulfonylpyrrolidin-3-yl]-diphenylphosphane?
The canonical SMILES for [(3S,5S)-5-(diphenylphosphanylmethyl)-1-methylsulfonylpyrrolidin-3-yl]-diphenylphosphane is CS(=O)(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,5S)-5-(diphenylphosphanylmethyl)-1-methylsulfonylpyrrolidin-3-yl]-diphenylphosphane?
The InChIKey is ZSRKOFHQDCEHCF-QCDSWUKFSA-N. The full InChI is InChI=1S/C30H31NO2P2S/c1-36(32,33)31-23-30(35(28-18-10-4-11-19-28)29-20-12-5-13-21-29)22-25(31)24-34(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-21,25,30H,22-24H2,1H3/t25-,30-/m0/s1.
What are the key properties of [(3S,5S)-5-(diphenylphosphanylmethyl)-1-methylsulfonylpyrrolidin-3-yl]-diphenylphosphane?
[(3S,5S)-5-(diphenylphosphanylmethyl)-1-methylsulfonylpyrrolidin-3-yl]-diphenylphosphane has a molecular weight of 531.60 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-(diphenylphosphanylmethyl)-1-methylsulfonylpyrrolidin-3-yl]-diphenylphosphane is sourced from PubChem (CID 10744809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).