[methoxy(propan-2-yloxy)phosphoryl]methyl 2-methoxy-6-(trifluoromethyl)benzenesulfonate

C13H18F3O7PS — CID 54511442

IUPAC[methoxy(propan-2-yloxy)phosphoryl]methyl 2-methoxy-6-(trifluoromethyl)benzenesulfonate
SMILESCOc1cccc(C(F)(F)F)c1S(=O)(=O)OCP(=O)(OC)OC(C)C
InChIInChI=1S/C13H18F3O7PS/c1-9(2)23-24(17,21-4)8-22-25(18,19)12-10(13(14,15)16)6-5-7-11(12)20-3/h5-7,9H,8H2,1-4H3
InChIKeyYJKKKHFUCPJVMB-UHFFFAOYSA-N
MW406.32 g/mol
LogP3.64
Rot. Bonds8

About [methoxy(propan-2-yloxy)phosphoryl]methyl 2-methoxy-6-(trifluoromethyl)benzenesulfonate

[methoxy(propan-2-yloxy)phosphoryl]methyl 2-methoxy-6-(trifluoromethyl)benzenesulfonate (PubChem CID 54511442) has the molecular formula C13H18F3O7PS and a molecular weight of 406.32 g/mol. Its IUPAC name is [methoxy(propan-2-yloxy)phosphoryl]methyl 2-methoxy-6-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[methoxy(propan-2-yloxy)phosphoryl]methyl 2-methoxy-6-(trifluoromethyl)benzenesulfonate
PubChem CID54511442
Molecular FormulaC13H18F3O7PS
Molecular Weight406.32 g/mol
Exact Mass406.05
IUPAC Name[methoxy(propan-2-yloxy)phosphoryl]methyl 2-methoxy-6-(trifluoromethyl)benzenesulfonate
SMILESCOc1cccc(C(F)(F)F)c1S(=O)(=O)OCP(=O)(OC)OC(C)C
InChIInChI=1S/C13H18F3O7PS/c1-9(2)23-24(17,21-4)8-22-25(18,19)12-10(13(14,15)16)6-5-7-11(12)20-3/h5-7,9H,8H2,1-4H3
InChIKeyYJKKKHFUCPJVMB-UHFFFAOYSA-N
XLogP3.64
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 53.64
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 [methoxy(propan-2-yloxy)phosphoryl]methyl 2-methoxy-6-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [methoxy(propan-2-yloxy)phosphoryl]methyl 2-methoxy-6-(trifluoromethyl)benzenesulfonate (CID 54511442) is [methoxy(propan-2-yloxy)phosphoryl]methyl 2-methoxy-6-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [methoxy(propan-2-yloxy)phosphoryl]methyl 2-methoxy-6-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [methoxy(propan-2-yloxy)phosphoryl]methyl 2-methoxy-6-(trifluoromethyl)benzenesulfonate is COc1cccc(C(F)(F)F)c1S(=O)(=O)OCP(=O)(OC)OC(C)C.
What is the InChIKey of [methoxy(propan-2-yloxy)phosphoryl]methyl 2-methoxy-6-(trifluoromethyl)benzenesulfonate?
The InChIKey is YJKKKHFUCPJVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3O7PS/c1-9(2)23-24(17,21-4)8-22-25(18,19)12-10(13(14,15)16)6-5-7-11(12)20-3/h5-7,9H,8H2,1-4H3.
What are the key properties of [methoxy(propan-2-yloxy)phosphoryl]methyl 2-methoxy-6-(trifluoromethyl)benzenesulfonate?
[methoxy(propan-2-yloxy)phosphoryl]methyl 2-methoxy-6-(trifluoromethyl)benzenesulfonate has a molecular weight of 406.32 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [methoxy(propan-2-yloxy)phosphoryl]methyl 2-methoxy-6-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 54511442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).