bis(1-adamantyl)-[4-(2-methylsulfonylphenyl)morpholin-2-yl]phosphane

C31H44NO3PS — CID 175990731

IUPACbis(1-adamantyl)-[4-(2-methylsulfonylphenyl)morpholin-2-yl]phosphane
SMILESCS(=O)(=O)c1ccccc1N1CCOC(P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C31H44NO3PS/c1-37(33,34)28-5-3-2-4-27(28)32-6-7-35-29(20-32)36(30-14-21-8-22(15-30)10-23(9-21)16-30)31-17-24-11-25(18-31)13-26(12-24)19-31/h2-5,21-26,29H,6-20H2,1H3
InChIKeyOYHGCCLRMWOVFP-UHFFFAOYSA-N
MW541.74 g/mol
LogP6.67
Rot. Bonds5

About bis(1-adamantyl)-[4-(2-methylsulfonylphenyl)morpholin-2-yl]phosphane

bis(1-adamantyl)-[4-(2-methylsulfonylphenyl)morpholin-2-yl]phosphane (PubChem CID 175990731) has the molecular formula C31H44NO3PS and a molecular weight of 541.74 g/mol. Its IUPAC name is bis(1-adamantyl)-[4-(2-methylsulfonylphenyl)morpholin-2-yl]phosphane.

Molecular Properties

Compound Namebis(1-adamantyl)-[4-(2-methylsulfonylphenyl)morpholin-2-yl]phosphane
PubChem CID175990731
Molecular FormulaC31H44NO3PS
Molecular Weight541.74 g/mol
Exact Mass541.28
IUPAC Namebis(1-adamantyl)-[4-(2-methylsulfonylphenyl)morpholin-2-yl]phosphane
SMILESCS(=O)(=O)c1ccccc1N1CCOC(P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C31H44NO3PS/c1-37(33,34)28-5-3-2-4-27(28)32-6-7-35-29(20-32)36(30-14-21-8-22(15-30)10-23(9-21)16-30)31-17-24-11-25(18-31)13-26(12-24)19-31/h2-5,21-26,29H,6-20H2,1H3
InChIKeyOYHGCCLRMWOVFP-UHFFFAOYSA-N
XLogP6.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl)-[4-(2-methylsulfonylphenyl)morpholin-2-yl]phosphane?
The IUPAC name of bis(1-adamantyl)-[4-(2-methylsulfonylphenyl)morpholin-2-yl]phosphane (CID 175990731) is bis(1-adamantyl)-[4-(2-methylsulfonylphenyl)morpholin-2-yl]phosphane.
What is the SMILES notation for bis(1-adamantyl)-[4-(2-methylsulfonylphenyl)morpholin-2-yl]phosphane?
The canonical SMILES for bis(1-adamantyl)-[4-(2-methylsulfonylphenyl)morpholin-2-yl]phosphane is CS(=O)(=O)c1ccccc1N1CCOC(P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of bis(1-adamantyl)-[4-(2-methylsulfonylphenyl)morpholin-2-yl]phosphane?
The InChIKey is OYHGCCLRMWOVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44NO3PS/c1-37(33,34)28-5-3-2-4-27(28)32-6-7-35-29(20-32)36(30-14-21-8-22(15-30)10-23(9-21)16-30)31-17-24-11-25(18-31)13-26(12-24)19-31/h2-5,21-26,29H,6-20H2,1H3.
What are the key properties of bis(1-adamantyl)-[4-(2-methylsulfonylphenyl)morpholin-2-yl]phosphane?
bis(1-adamantyl)-[4-(2-methylsulfonylphenyl)morpholin-2-yl]phosphane has a molecular weight of 541.74 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)-[4-(2-methylsulfonylphenyl)morpholin-2-yl]phosphane is sourced from PubChem (CID 175990731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).