(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-phenylpyrrolidine-1-sulfonic acid

C35H33NO3P2S — CID 88678056

IUPAC(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-phenylpyrrolidine-1-sulfonic acid
SMILESO=S(=O)(O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@@]1(CP(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H33NO3P2S/c37-42(38,39)36-27-34(41(32-22-12-4-13-23-32)33-24-14-5-15-25-33)26-35(36,29-16-6-1-7-17-29)28-40(30-18-8-2-9-19-30)31-20-10-3-11-21-31/h1-25,34H,26-28H2,(H,37,38,39)/t34-,35+/m0/s1
InChIKeyXMCACIRLMNWGFK-OIDHKYIRSA-N
MW609.67 g/mol
LogP6.02
Rot. Bonds9

About (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-phenylpyrrolidine-1-sulfonic acid

(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-phenylpyrrolidine-1-sulfonic acid (PubChem CID 88678056) has the molecular formula C35H33NO3P2S and a molecular weight of 609.67 g/mol. Its IUPAC name is (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-phenylpyrrolidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-phenylpyrrolidine-1-sulfonic acid
PubChem CID88678056
Molecular FormulaC35H33NO3P2S
Molecular Weight609.67 g/mol
Exact Mass609.17
IUPAC Name(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-phenylpyrrolidine-1-sulfonic acid
SMILESO=S(=O)(O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@@]1(CP(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H33NO3P2S/c37-42(38,39)36-27-34(41(32-22-12-4-13-23-32)33-24-14-5-15-25-33)26-35(36,29-16-6-1-7-17-29)28-40(30-18-8-2-9-19-30)31-20-10-3-11-21-31/h1-25,34H,26-28H2,(H,37,38,39)/t34-,35+/m0/s1
InChIKeyXMCACIRLMNWGFK-OIDHKYIRSA-N
XLogP6.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.67
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-phenylpyrrolidine-1-sulfonic acid?
The IUPAC name of (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-phenylpyrrolidine-1-sulfonic acid (CID 88678056) is (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-phenylpyrrolidine-1-sulfonic acid.
What is the SMILES notation for (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-phenylpyrrolidine-1-sulfonic acid?
The canonical SMILES for (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-phenylpyrrolidine-1-sulfonic acid is O=S(=O)(O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@@]1(CP(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-phenylpyrrolidine-1-sulfonic acid?
The InChIKey is XMCACIRLMNWGFK-OIDHKYIRSA-N. The full InChI is InChI=1S/C35H33NO3P2S/c37-42(38,39)36-27-34(41(32-22-12-4-13-23-32)33-24-14-5-15-25-33)26-35(36,29-16-6-1-7-17-29)28-40(30-18-8-2-9-19-30)31-20-10-3-11-21-31/h1-25,34H,26-28H2,(H,37,38,39)/t34-,35+/m0/s1.
What are the key properties of (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-phenylpyrrolidine-1-sulfonic acid?
(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-phenylpyrrolidine-1-sulfonic acid has a molecular weight of 609.67 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-phenylpyrrolidine-1-sulfonic acid is sourced from PubChem (CID 88678056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).