[ethyl(propan-2-yloxy)phosphoryl]methyl 2-methylbenzenesulfonate

C13H21O5PS — CID 18981678

IUPAC[ethyl(propan-2-yloxy)phosphoryl]methyl 2-methylbenzenesulfonate
SMILESCCP(=O)(COS(=O)(=O)c1ccccc1C)OC(C)C
InChIInChI=1S/C13H21O5PS/c1-5-19(14,18-11(2)3)10-17-20(15,16)13-9-7-6-8-12(13)4/h6-9,11H,5,10H2,1-4H3
InChIKeyWJIARBVNSVAPKX-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.38
Rot. Bonds7

About [ethyl(propan-2-yloxy)phosphoryl]methyl 2-methylbenzenesulfonate

[ethyl(propan-2-yloxy)phosphoryl]methyl 2-methylbenzenesulfonate (PubChem CID 18981678) has the molecular formula C13H21O5PS and a molecular weight of 320.35 g/mol. Its IUPAC name is [ethyl(propan-2-yloxy)phosphoryl]methyl 2-methylbenzenesulfonate.

Molecular Properties

Compound Name[ethyl(propan-2-yloxy)phosphoryl]methyl 2-methylbenzenesulfonate
PubChem CID18981678
Molecular FormulaC13H21O5PS
Molecular Weight320.35 g/mol
Exact Mass320.08
IUPAC Name[ethyl(propan-2-yloxy)phosphoryl]methyl 2-methylbenzenesulfonate
SMILESCCP(=O)(COS(=O)(=O)c1ccccc1C)OC(C)C
InChIInChI=1S/C13H21O5PS/c1-5-19(14,18-11(2)3)10-17-20(15,16)13-9-7-6-8-12(13)4/h6-9,11H,5,10H2,1-4H3
InChIKeyWJIARBVNSVAPKX-UHFFFAOYSA-N
XLogP3.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.38
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-methylbenzenesulfonate?
The IUPAC name of [ethyl(propan-2-yloxy)phosphoryl]methyl 2-methylbenzenesulfonate (CID 18981678) is [ethyl(propan-2-yloxy)phosphoryl]methyl 2-methylbenzenesulfonate.
What is the SMILES notation for [ethyl(propan-2-yloxy)phosphoryl]methyl 2-methylbenzenesulfonate?
The canonical SMILES for [ethyl(propan-2-yloxy)phosphoryl]methyl 2-methylbenzenesulfonate is CCP(=O)(COS(=O)(=O)c1ccccc1C)OC(C)C.
What is the InChIKey of [ethyl(propan-2-yloxy)phosphoryl]methyl 2-methylbenzenesulfonate?
The InChIKey is WJIARBVNSVAPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O5PS/c1-5-19(14,18-11(2)3)10-17-20(15,16)13-9-7-6-8-12(13)4/h6-9,11H,5,10H2,1-4H3.
What are the key properties of [ethyl(propan-2-yloxy)phosphoryl]methyl 2-methylbenzenesulfonate?
[ethyl(propan-2-yloxy)phosphoryl]methyl 2-methylbenzenesulfonate has a molecular weight of 320.35 g/mol, XLogP of 3.38, 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-methylbenzenesulfonate is sourced from PubChem (CID 18981678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).