[2-methyl-2-(methylsulfonyloxymethyl)-3-[(triphenyl-lambda5-phosphanylidene)amino]propyl] methanesulfonate

C25H30NO6PS2 — CID 10324863

IUPAC[2-methyl-2-(methylsulfonyloxymethyl)-3-[(triphenyl-lambda5-phosphanylidene)amino]propyl] methanesulfonate
SMILESCC(CN=P(c1ccccc1)(c1ccccc1)c1ccccc1)(COS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C25H30NO6PS2/c1-25(20-31-34(2,27)28,21-32-35(3,29)30)19-26-33(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18H,19-21H2,1-3H3
InChIKeyIIBHBJGRSLSPNK-UHFFFAOYSA-N
MW535.62 g/mol
LogP3.12
Rot. Bonds11

About [2-methyl-2-(methylsulfonyloxymethyl)-3-[(triphenyl-lambda5-phosphanylidene)amino]propyl] methanesulfonate

[2-methyl-2-(methylsulfonyloxymethyl)-3-[(triphenyl-lambda5-phosphanylidene)amino]propyl] methanesulfonate (PubChem CID 10324863) has the molecular formula C25H30NO6PS2 and a molecular weight of 535.62 g/mol. Its IUPAC name is [2-methyl-2-(methylsulfonyloxymethyl)-3-[(triphenyl-lambda5-phosphanylidene)amino]propyl] methanesulfonate.

Molecular Properties

Compound Name[2-methyl-2-(methylsulfonyloxymethyl)-3-[(triphenyl-lambda5-phosphanylidene)amino]propyl] methanesulfonate
PubChem CID10324863
Molecular FormulaC25H30NO6PS2
Molecular Weight535.62 g/mol
Exact Mass535.13
IUPAC Name[2-methyl-2-(methylsulfonyloxymethyl)-3-[(triphenyl-lambda5-phosphanylidene)amino]propyl] methanesulfonate
SMILESCC(CN=P(c1ccccc1)(c1ccccc1)c1ccccc1)(COS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C25H30NO6PS2/c1-25(20-31-34(2,27)28,21-32-35(3,29)30)19-26-33(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18H,19-21H2,1-3H3
InChIKeyIIBHBJGRSLSPNK-UHFFFAOYSA-N
XLogP3.12
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(methylsulfonyloxymethyl)-3-[(triphenyl-lambda5-phosphanylidene)amino]propyl] methanesulfonate?
The IUPAC name of [2-methyl-2-(methylsulfonyloxymethyl)-3-[(triphenyl-lambda5-phosphanylidene)amino]propyl] methanesulfonate (CID 10324863) is [2-methyl-2-(methylsulfonyloxymethyl)-3-[(triphenyl-lambda5-phosphanylidene)amino]propyl] methanesulfonate.
What is the SMILES notation for [2-methyl-2-(methylsulfonyloxymethyl)-3-[(triphenyl-lambda5-phosphanylidene)amino]propyl] methanesulfonate?
The canonical SMILES for [2-methyl-2-(methylsulfonyloxymethyl)-3-[(triphenyl-lambda5-phosphanylidene)amino]propyl] methanesulfonate is CC(CN=P(c1ccccc1)(c1ccccc1)c1ccccc1)(COS(C)(=O)=O)COS(C)(=O)=O.
What is the InChIKey of [2-methyl-2-(methylsulfonyloxymethyl)-3-[(triphenyl-lambda5-phosphanylidene)amino]propyl] methanesulfonate?
The InChIKey is IIBHBJGRSLSPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30NO6PS2/c1-25(20-31-34(2,27)28,21-32-35(3,29)30)19-26-33(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18H,19-21H2,1-3H3.
What are the key properties of [2-methyl-2-(methylsulfonyloxymethyl)-3-[(triphenyl-lambda5-phosphanylidene)amino]propyl] methanesulfonate?
[2-methyl-2-(methylsulfonyloxymethyl)-3-[(triphenyl-lambda5-phosphanylidene)amino]propyl] methanesulfonate has a molecular weight of 535.62 g/mol, XLogP of 3.12, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(methylsulfonyloxymethyl)-3-[(triphenyl-lambda5-phosphanylidene)amino]propyl] methanesulfonate is sourced from PubChem (CID 10324863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).