About (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide
(R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 171672704) has the molecular formula C38H52NOPS
and a molecular weight of 601.88 g/mol. Its IUPAC name is (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide.
Molecular Properties
| Compound Name | (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide |
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| PubChem CID | 171672704 |
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| Molecular Formula | C38H52NOPS |
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| Molecular Weight | 601.88 g/mol |
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| Exact Mass | 601.35 |
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| IUPAC Name | (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide |
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| SMILES | Cc1ccccc1[C@H](N[S@](=O)C(C)(C)C)c1ccccc1P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 |
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| InChI | InChI=1S/C38H52NOPS/c1-25-9-5-6-10-32(25)35(39-42(40)36(2,3)4)33-11-7-8-12-34(33)41(37-19-26-13-27(20-37)15-28(14-26)21-37)38-22-29-16-30(23-38)18-31(17-29)24-38/h5-12,26-31,35,39H,13-24H2,1-4H3/t26?,27?,28?,29?,30?,31?,35-,37?,38?,41?,42+/m0/s1 |
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| InChIKey | QDVYXCRHYAMNNR-LVRORLBOSA-N |
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| XLogP | 9.18 |
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| TPSA | 29.10 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 601.88 |
| LogP ≤ 5 | 9.18 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide (CID 171672704) is (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide is Cc1ccccc1[C@H](N[S@](=O)C(C)(C)C)c1ccccc1P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is QDVYXCRHYAMNNR-LVRORLBOSA-N. The full InChI is InChI=1S/C38H52NOPS/c1-25-9-5-6-10-32(25)35(39-42(40)36(2,3)4)33-11-7-8-12-34(33)41(37-19-26-13-27(20-37)15-28(14-26)21-37)38-22-29-16-30(23-38)18-31(17-29)24-38/h5-12,26-31,35,39H,13-24H2,1-4H3/t26?,27?,28?,29?,30?,31?,35-,37?,38?,41?,42+/m0/s1.
What are the key properties of (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 601.88 g/mol, XLogP of 9.18, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 171672704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).