[ethyl(propan-2-yloxy)phosphoryl]methyl 2,6-difluorobenzenesulfonate

C12H17F2O5PS — CID 18981686

IUPAC[ethyl(propan-2-yloxy)phosphoryl]methyl 2,6-difluorobenzenesulfonate
SMILESCCP(=O)(COS(=O)(=O)c1c(F)cccc1F)OC(C)C
InChIInChI=1S/C12H17F2O5PS/c1-4-20(15,19-9(2)3)8-18-21(16,17)12-10(13)6-5-7-11(12)14/h5-7,9H,4,8H2,1-3H3
InChIKeyYFKOKNJGZLMOSP-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.35
Rot. Bonds7

About [ethyl(propan-2-yloxy)phosphoryl]methyl 2,6-difluorobenzenesulfonate

[ethyl(propan-2-yloxy)phosphoryl]methyl 2,6-difluorobenzenesulfonate (PubChem CID 18981686) has the molecular formula C12H17F2O5PS and a molecular weight of 342.30 g/mol. Its IUPAC name is [ethyl(propan-2-yloxy)phosphoryl]methyl 2,6-difluorobenzenesulfonate.

Molecular Properties

Compound Name[ethyl(propan-2-yloxy)phosphoryl]methyl 2,6-difluorobenzenesulfonate
PubChem CID18981686
Molecular FormulaC12H17F2O5PS
Molecular Weight342.30 g/mol
Exact Mass342.05
IUPAC Name[ethyl(propan-2-yloxy)phosphoryl]methyl 2,6-difluorobenzenesulfonate
SMILESCCP(=O)(COS(=O)(=O)c1c(F)cccc1F)OC(C)C
InChIInChI=1S/C12H17F2O5PS/c1-4-20(15,19-9(2)3)8-18-21(16,17)12-10(13)6-5-7-11(12)14/h5-7,9H,4,8H2,1-3H3
InChIKeyYFKOKNJGZLMOSP-UHFFFAOYSA-N
XLogP3.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [ethyl(propan-2-yloxy)phosphoryl]methyl 2,6-difluorobenzenesulfonate?
The IUPAC name of [ethyl(propan-2-yloxy)phosphoryl]methyl 2,6-difluorobenzenesulfonate (CID 18981686) is [ethyl(propan-2-yloxy)phosphoryl]methyl 2,6-difluorobenzenesulfonate.
What is the SMILES notation for [ethyl(propan-2-yloxy)phosphoryl]methyl 2,6-difluorobenzenesulfonate?
The canonical SMILES for [ethyl(propan-2-yloxy)phosphoryl]methyl 2,6-difluorobenzenesulfonate is CCP(=O)(COS(=O)(=O)c1c(F)cccc1F)OC(C)C.
What is the InChIKey of [ethyl(propan-2-yloxy)phosphoryl]methyl 2,6-difluorobenzenesulfonate?
The InChIKey is YFKOKNJGZLMOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2O5PS/c1-4-20(15,19-9(2)3)8-18-21(16,17)12-10(13)6-5-7-11(12)14/h5-7,9H,4,8H2,1-3H3.
What are the key properties of [ethyl(propan-2-yloxy)phosphoryl]methyl 2,6-difluorobenzenesulfonate?
[ethyl(propan-2-yloxy)phosphoryl]methyl 2,6-difluorobenzenesulfonate has a molecular weight of 342.30 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(propan-2-yloxy)phosphoryl]methyl 2,6-difluorobenzenesulfonate is sourced from PubChem (CID 18981686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).