[ethyl(propan-2-yloxy)phosphoryl]methyl 2-fluoro-6-methylsulfanylbenzenesulfonate

C13H20FO5PS2 — CID 21468559

IUPAC[ethyl(propan-2-yloxy)phosphoryl]methyl 2-fluoro-6-methylsulfanylbenzenesulfonate
SMILESCCP(=O)(COS(=O)(=O)c1c(F)cccc1SC)OC(C)C
InChIInChI=1S/C13H20FO5PS2/c1-5-20(15,19-10(2)3)9-18-22(16,17)13-11(14)7-6-8-12(13)21-4/h6-8,10H,5,9H2,1-4H3
InChIKeyBEBWHJOPCVQFGT-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.93
Rot. Bonds8

About [ethyl(propan-2-yloxy)phosphoryl]methyl 2-fluoro-6-methylsulfanylbenzenesulfonate

[ethyl(propan-2-yloxy)phosphoryl]methyl 2-fluoro-6-methylsulfanylbenzenesulfonate (PubChem CID 21468559) has the molecular formula C13H20FO5PS2 and a molecular weight of 370.40 g/mol. Its IUPAC name is [ethyl(propan-2-yloxy)phosphoryl]methyl 2-fluoro-6-methylsulfanylbenzenesulfonate.

Molecular Properties

Compound Name[ethyl(propan-2-yloxy)phosphoryl]methyl 2-fluoro-6-methylsulfanylbenzenesulfonate
PubChem CID21468559
Molecular FormulaC13H20FO5PS2
Molecular Weight370.40 g/mol
Exact Mass370.05
IUPAC Name[ethyl(propan-2-yloxy)phosphoryl]methyl 2-fluoro-6-methylsulfanylbenzenesulfonate
SMILESCCP(=O)(COS(=O)(=O)c1c(F)cccc1SC)OC(C)C
InChIInChI=1S/C13H20FO5PS2/c1-5-20(15,19-10(2)3)9-18-22(16,17)13-11(14)7-6-8-12(13)21-4/h6-8,10H,5,9H2,1-4H3
InChIKeyBEBWHJOPCVQFGT-UHFFFAOYSA-N
XLogP3.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.93
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-fluoro-6-methylsulfanylbenzenesulfonate?
The IUPAC name of [ethyl(propan-2-yloxy)phosphoryl]methyl 2-fluoro-6-methylsulfanylbenzenesulfonate (CID 21468559) is [ethyl(propan-2-yloxy)phosphoryl]methyl 2-fluoro-6-methylsulfanylbenzenesulfonate.
What is the SMILES notation for [ethyl(propan-2-yloxy)phosphoryl]methyl 2-fluoro-6-methylsulfanylbenzenesulfonate?
The canonical SMILES for [ethyl(propan-2-yloxy)phosphoryl]methyl 2-fluoro-6-methylsulfanylbenzenesulfonate is CCP(=O)(COS(=O)(=O)c1c(F)cccc1SC)OC(C)C.
What is the InChIKey of [ethyl(propan-2-yloxy)phosphoryl]methyl 2-fluoro-6-methylsulfanylbenzenesulfonate?
The InChIKey is BEBWHJOPCVQFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FO5PS2/c1-5-20(15,19-10(2)3)9-18-22(16,17)13-11(14)7-6-8-12(13)21-4/h6-8,10H,5,9H2,1-4H3.
What are the key properties of [ethyl(propan-2-yloxy)phosphoryl]methyl 2-fluoro-6-methylsulfanylbenzenesulfonate?
[ethyl(propan-2-yloxy)phosphoryl]methyl 2-fluoro-6-methylsulfanylbenzenesulfonate has a molecular weight of 370.40 g/mol, XLogP of 3.93, 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-fluoro-6-methylsulfanylbenzenesulfonate is sourced from PubChem (CID 21468559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).