2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium

C8H12F6O6PS2+ — CID 89000433

IUPAC2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium
SMILESCC(=O)OC(C)C[P+](C)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O6PS2/c1-5(20-6(2)15)4-21(3,22(16,17)7(9,10)11)23(18,19)8(12,13)14/h5H,4H2,1-3H3/q+1
InChIKeyBJNIQCVEPLRSCR-UHFFFAOYSA-N
MW413.27 g/mol
LogP2.28
Rot. Bonds5

About 2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium

2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium (PubChem CID 89000433) has the molecular formula C8H12F6O6PS2+ and a molecular weight of 413.27 g/mol. Its IUPAC name is 2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium.

Molecular Properties

Compound Name2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium
PubChem CID89000433
Molecular FormulaC8H12F6O6PS2+
Molecular Weight413.27 g/mol
Exact Mass412.97
IUPAC Name2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium
SMILESCC(=O)OC(C)C[P+](C)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O6PS2/c1-5(20-6(2)15)4-21(3,22(16,17)7(9,10)11)23(18,19)8(12,13)14/h5H,4H2,1-3H3/q+1
InChIKeyBJNIQCVEPLRSCR-UHFFFAOYSA-N
XLogP2.28
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-bromopropan-2-yl] acetate
CID 13129281
1-(2-acetyloxypropylselanyl)propan-2-yl acetate
CID 132988773
[(2R,4S)-4-hydroxypentan-2-yl] acetate
CID 12014618
4-hydroxypentan-2-yl acetate;methane
CID 161366769
1-methoxypropan-2-yl acetate;1,1,2-trifluoroethanol
CID 174872279
5-hydroxyheptan-2-yl acetate
CID 22892695
2-acetyloxypropyl(203Hg)mercury-203
CID 23724955
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid
CID 162546913
4-acetyloxy-2-methylpentanoic acid
CID 172684875
3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid
CID 177115328
2-acetyloxypropyl(197Hg)mercury-197;hydrate
CID 23724952

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium?
The IUPAC name of 2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium (CID 89000433) is 2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium.
What is the SMILES notation for 2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium?
The canonical SMILES for 2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium is CC(=O)OC(C)C[P+](C)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium?
The InChIKey is BJNIQCVEPLRSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6O6PS2/c1-5(20-6(2)15)4-21(3,22(16,17)7(9,10)11)23(18,19)8(12,13)14/h5H,4H2,1-3H3/q+1.
What are the key properties of 2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium?
2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium has a molecular weight of 413.27 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium is sourced from PubChem (CID 89000433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).