ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-methylsulfonyloxyphosphanium

C32H52O4PS+ — CID 175089498

About ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-methylsulfonyloxyphosphanium

ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-methylsulfonyloxyphosphanium (PubChem CID 175089498) has the molecular formula C32H52O4PS+ and a molecular weight of 563.81 g/mol. Its IUPAC name is ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-methylsulfonyloxyphosphanium.

Molecular Properties

• Compound Name: ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-methylsulfonyloxyphosphanium
• PubChem CID: 175089498
• Molecular Formula: C32H52O4PS+
• Molecular Weight: 563.81 g/mol
• Exact Mass: 563.33
• IUPAC Name: ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-methylsulfonyloxyphosphanium
• SMILES: COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1[P+](OS(C)(=O)=O)(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C32H52O4PS/c1-20(2)24-18-25(21(3)4)29(26(19-24)22(5)6)28-23(7)16-17-27(35-14)30(28)37(31(8,9)10,32(11,12)13)36-38(15,33)34/h16-22H,1-15H3/q+1
• InChIKey: ILDFLWDPWYFKIB-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.81
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-methylsulfonyloxyphosphanium?

The IUPAC name of ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-methylsulfonyloxyphosphanium (CID 175089498) is ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-methylsulfonyloxyphosphanium.

What is the SMILES notation for ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-methylsulfonyloxyphosphanium?

The canonical SMILES for ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-methylsulfonyloxyphosphanium is COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1[P+](OS(C)(=O)=O)(C(C)(C)C)C(C)(C)C.

What is the InChIKey of ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-methylsulfonyloxyphosphanium?

The InChIKey is ILDFLWDPWYFKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O4PS/c1-20(2)24-18-25(21(3)4)29(26(19-24)22(5)6)28-23(7)16-17-27(35-14)30(28)37(31(8,9)10,32(11,12)13)36-38(15,33)34/h16-22H,1-15H3/q+1.

What are the key properties of ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-methylsulfonyloxyphosphanium?

ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-methylsulfonyloxyphosphanium has a molecular weight of 563.81 g/mol, XLogP of 9.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-methylsulfonyloxyphosphanium is sourced from PubChem (CID 175089498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).