[ethyl(propan-2-yloxy)phosphoryl]methyl 2-methyl-6-(trifluoromethylsulfanyl)benzenesulfonate

C14H20F3O5PS2 — CID 21468540

IUPAC[ethyl(propan-2-yloxy)phosphoryl]methyl 2-methyl-6-(trifluoromethylsulfanyl)benzenesulfonate
SMILESCCP(=O)(COS(=O)(=O)c1c(C)cccc1SC(F)(F)F)OC(C)C
InChIInChI=1S/C14H20F3O5PS2/c1-5-23(18,22-10(2)3)9-21-25(19,20)13-11(4)7-6-8-12(13)24-14(15,16)17/h6-8,10H,5,9H2,1-4H3
InChIKeyKFGZLLJGRGCKDZ-UHFFFAOYSA-N
MW420.41 g/mol
LogP4.99
Rot. Bonds8

About [ethyl(propan-2-yloxy)phosphoryl]methyl 2-methyl-6-(trifluoromethylsulfanyl)benzenesulfonate

[ethyl(propan-2-yloxy)phosphoryl]methyl 2-methyl-6-(trifluoromethylsulfanyl)benzenesulfonate (PubChem CID 21468540) has the molecular formula C14H20F3O5PS2 and a molecular weight of 420.41 g/mol. Its IUPAC name is [ethyl(propan-2-yloxy)phosphoryl]methyl 2-methyl-6-(trifluoromethylsulfanyl)benzenesulfonate.

Molecular Properties

Compound Name[ethyl(propan-2-yloxy)phosphoryl]methyl 2-methyl-6-(trifluoromethylsulfanyl)benzenesulfonate
PubChem CID21468540
Molecular FormulaC14H20F3O5PS2
Molecular Weight420.41 g/mol
Exact Mass420.04
IUPAC Name[ethyl(propan-2-yloxy)phosphoryl]methyl 2-methyl-6-(trifluoromethylsulfanyl)benzenesulfonate
SMILESCCP(=O)(COS(=O)(=O)c1c(C)cccc1SC(F)(F)F)OC(C)C
InChIInChI=1S/C14H20F3O5PS2/c1-5-23(18,22-10(2)3)9-21-25(19,20)13-11(4)7-6-8-12(13)24-14(15,16)17/h6-8,10H,5,9H2,1-4H3
InChIKeyKFGZLLJGRGCKDZ-UHFFFAOYSA-N
XLogP4.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-6-(trifluoromethylsulfanyl)benzenesulfonate?
The IUPAC name of [ethyl(propan-2-yloxy)phosphoryl]methyl 2-methyl-6-(trifluoromethylsulfanyl)benzenesulfonate (CID 21468540) is [ethyl(propan-2-yloxy)phosphoryl]methyl 2-methyl-6-(trifluoromethylsulfanyl)benzenesulfonate.
What is the SMILES notation for [ethyl(propan-2-yloxy)phosphoryl]methyl 2-methyl-6-(trifluoromethylsulfanyl)benzenesulfonate?
The canonical SMILES for [ethyl(propan-2-yloxy)phosphoryl]methyl 2-methyl-6-(trifluoromethylsulfanyl)benzenesulfonate is CCP(=O)(COS(=O)(=O)c1c(C)cccc1SC(F)(F)F)OC(C)C.
What is the InChIKey of [ethyl(propan-2-yloxy)phosphoryl]methyl 2-methyl-6-(trifluoromethylsulfanyl)benzenesulfonate?
The InChIKey is KFGZLLJGRGCKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3O5PS2/c1-5-23(18,22-10(2)3)9-21-25(19,20)13-11(4)7-6-8-12(13)24-14(15,16)17/h6-8,10H,5,9H2,1-4H3.
What are the key properties of [ethyl(propan-2-yloxy)phosphoryl]methyl 2-methyl-6-(trifluoromethylsulfanyl)benzenesulfonate?
[ethyl(propan-2-yloxy)phosphoryl]methyl 2-methyl-6-(trifluoromethylsulfanyl)benzenesulfonate has a molecular weight of 420.41 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(propan-2-yloxy)phosphoryl]methyl 2-methyl-6-(trifluoromethylsulfanyl)benzenesulfonate is sourced from PubChem (CID 21468540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).