(2S,4S)-4-bis(4-methylphenyl)phosphanyl-2-[bis(4-methylphenyl)phosphanylmethyl]-2-phenylpyrrolidine-1-sulfonic acid

C39H41NO3P2S — CID 88677912

IUPAC(2S,4S)-4-bis(4-methylphenyl)phosphanyl-2-[bis(4-methylphenyl)phosphanylmethyl]-2-phenylpyrrolidine-1-sulfonic acid
SMILESCc1ccc(P(C[C@@]2(c3ccccc3)C[C@H](P(c3ccc(C)cc3)c3ccc(C)cc3)CN2S(=O)(=O)O)c2ccc(C)cc2)cc1
InChIInChI=1S/C39H41NO3P2S/c1-29-10-18-34(19-11-29)44(35-20-12-30(2)13-21-35)28-39(33-8-6-5-7-9-33)26-38(27-40(39)46(41,42)43)45(36-22-14-31(3)15-23-36)37-24-16-32(4)17-25-37/h5-25,38H,26-28H2,1-4H3,(H,41,42,43)/t38-,39+/m0/s1
InChIKeySSMDRBOHRATLGU-ZESVVUHVSA-N
MW665.78 g/mol
LogP7.26
Rot. Bonds9

About (2S,4S)-4-bis(4-methylphenyl)phosphanyl-2-[bis(4-methylphenyl)phosphanylmethyl]-2-phenylpyrrolidine-1-sulfonic acid

(2S,4S)-4-bis(4-methylphenyl)phosphanyl-2-[bis(4-methylphenyl)phosphanylmethyl]-2-phenylpyrrolidine-1-sulfonic acid (PubChem CID 88677912) has the molecular formula C39H41NO3P2S and a molecular weight of 665.78 g/mol. Its IUPAC name is (2S,4S)-4-bis(4-methylphenyl)phosphanyl-2-[bis(4-methylphenyl)phosphanylmethyl]-2-phenylpyrrolidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S,4S)-4-bis(4-methylphenyl)phosphanyl-2-[bis(4-methylphenyl)phosphanylmethyl]-2-phenylpyrrolidine-1-sulfonic acid
PubChem CID88677912
Molecular FormulaC39H41NO3P2S
Molecular Weight665.78 g/mol
Exact Mass665.23
IUPAC Name(2S,4S)-4-bis(4-methylphenyl)phosphanyl-2-[bis(4-methylphenyl)phosphanylmethyl]-2-phenylpyrrolidine-1-sulfonic acid
SMILESCc1ccc(P(C[C@@]2(c3ccccc3)C[C@H](P(c3ccc(C)cc3)c3ccc(C)cc3)CN2S(=O)(=O)O)c2ccc(C)cc2)cc1
InChIInChI=1S/C39H41NO3P2S/c1-29-10-18-34(19-11-29)44(35-20-12-30(2)13-21-35)28-39(33-8-6-5-7-9-33)26-38(27-40(39)46(41,42)43)45(36-22-14-31(3)15-23-36)37-24-16-32(4)17-25-37/h5-25,38H,26-28H2,1-4H3,(H,41,42,43)/t38-,39+/m0/s1
InChIKeySSMDRBOHRATLGU-ZESVVUHVSA-N
XLogP7.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.78
LogP ≤ 57.26
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-bis(4-methylphenyl)phosphanyl-2-[bis(4-methylphenyl)phosphanylmethyl]-2-phenylpyrrolidine-1-sulfonic acid?
The IUPAC name of (2S,4S)-4-bis(4-methylphenyl)phosphanyl-2-[bis(4-methylphenyl)phosphanylmethyl]-2-phenylpyrrolidine-1-sulfonic acid (CID 88677912) is (2S,4S)-4-bis(4-methylphenyl)phosphanyl-2-[bis(4-methylphenyl)phosphanylmethyl]-2-phenylpyrrolidine-1-sulfonic acid.
What is the SMILES notation for (2S,4S)-4-bis(4-methylphenyl)phosphanyl-2-[bis(4-methylphenyl)phosphanylmethyl]-2-phenylpyrrolidine-1-sulfonic acid?
The canonical SMILES for (2S,4S)-4-bis(4-methylphenyl)phosphanyl-2-[bis(4-methylphenyl)phosphanylmethyl]-2-phenylpyrrolidine-1-sulfonic acid is Cc1ccc(P(C[C@@]2(c3ccccc3)C[C@H](P(c3ccc(C)cc3)c3ccc(C)cc3)CN2S(=O)(=O)O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,4S)-4-bis(4-methylphenyl)phosphanyl-2-[bis(4-methylphenyl)phosphanylmethyl]-2-phenylpyrrolidine-1-sulfonic acid?
The InChIKey is SSMDRBOHRATLGU-ZESVVUHVSA-N. The full InChI is InChI=1S/C39H41NO3P2S/c1-29-10-18-34(19-11-29)44(35-20-12-30(2)13-21-35)28-39(33-8-6-5-7-9-33)26-38(27-40(39)46(41,42)43)45(36-22-14-31(3)15-23-36)37-24-16-32(4)17-25-37/h5-25,38H,26-28H2,1-4H3,(H,41,42,43)/t38-,39+/m0/s1.
What are the key properties of (2S,4S)-4-bis(4-methylphenyl)phosphanyl-2-[bis(4-methylphenyl)phosphanylmethyl]-2-phenylpyrrolidine-1-sulfonic acid?
(2S,4S)-4-bis(4-methylphenyl)phosphanyl-2-[bis(4-methylphenyl)phosphanylmethyl]-2-phenylpyrrolidine-1-sulfonic acid has a molecular weight of 665.78 g/mol, XLogP of 7.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-bis(4-methylphenyl)phosphanyl-2-[bis(4-methylphenyl)phosphanylmethyl]-2-phenylpyrrolidine-1-sulfonic acid is sourced from PubChem (CID 88677912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).