di(propan-2-yloxy)phosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate

C14H20F3O6PS2 — CID 15279428

IUPACdi(propan-2-yloxy)phosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate
SMILESCC(C)OP(=O)(COS(=O)(=O)c1ccccc1SC(F)(F)F)OC(C)C
InChIInChI=1S/C14H20F3O6PS2/c1-10(2)22-24(18,23-11(3)4)9-21-26(19,20)13-8-6-5-7-12(13)25-14(15,16)17/h5-8,10-11H,9H2,1-4H3
InChIKeyLDOAHQHTMBHRSZ-UHFFFAOYSA-N
MW436.41 g/mol
LogP5.00
Rot. Bonds9

About di(propan-2-yloxy)phosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate

di(propan-2-yloxy)phosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate (PubChem CID 15279428) has the molecular formula C14H20F3O6PS2 and a molecular weight of 436.41 g/mol. Its IUPAC name is di(propan-2-yloxy)phosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate.

Molecular Properties

Compound Namedi(propan-2-yloxy)phosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate
PubChem CID15279428
Molecular FormulaC14H20F3O6PS2
Molecular Weight436.41 g/mol
Exact Mass436.04
IUPAC Namedi(propan-2-yloxy)phosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate
SMILESCC(C)OP(=O)(COS(=O)(=O)c1ccccc1SC(F)(F)F)OC(C)C
InChIInChI=1S/C14H20F3O6PS2/c1-10(2)22-24(18,23-11(3)4)9-21-26(19,20)13-8-6-5-7-12(13)25-14(15,16)17/h5-8,10-11H,9H2,1-4H3
InChIKeyLDOAHQHTMBHRSZ-UHFFFAOYSA-N
XLogP5.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 55.00
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 di(propan-2-yloxy)phosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate?
The IUPAC name of di(propan-2-yloxy)phosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate (CID 15279428) is di(propan-2-yloxy)phosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate.
What is the SMILES notation for di(propan-2-yloxy)phosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate?
The canonical SMILES for di(propan-2-yloxy)phosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate is CC(C)OP(=O)(COS(=O)(=O)c1ccccc1SC(F)(F)F)OC(C)C.
What is the InChIKey of di(propan-2-yloxy)phosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate?
The InChIKey is LDOAHQHTMBHRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3O6PS2/c1-10(2)22-24(18,23-11(3)4)9-21-26(19,20)13-8-6-5-7-12(13)25-14(15,16)17/h5-8,10-11H,9H2,1-4H3.
What are the key properties of di(propan-2-yloxy)phosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate?
di(propan-2-yloxy)phosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate has a molecular weight of 436.41 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for di(propan-2-yloxy)phosphorylmethyl 2-(trifluoromethylsulfanyl)benzenesulfonate is sourced from PubChem (CID 15279428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).