[1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate

C18H16F10O9S2 — CID 91410457

IUPAC[1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)C(OC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16F10O9S2/c1-14(2,3)13(30)36-12(16(22,23)24)18(27,28)39(33,34)37-38(31,32)17(25,26)11(15(19,20)21)35-10(29)9-7-5-4-6-8-9/h4-8,11-12H,1-3H3
InChIKeyRSVNJDABKFYJRY-UHFFFAOYSA-N
MW630.43 g/mol
LogP4.16
Rot. Bonds9

About [1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate

[1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate (PubChem CID 91410457) has the molecular formula C18H16F10O9S2 and a molecular weight of 630.43 g/mol. Its IUPAC name is [1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate
PubChem CID91410457
Molecular FormulaC18H16F10O9S2
Molecular Weight630.43 g/mol
Exact Mass630.01
IUPAC Name[1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)C(OC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16F10O9S2/c1-14(2,3)13(30)36-12(16(22,23)24)18(27,28)39(33,34)37-38(31,32)17(25,26)11(15(19,20)21)35-10(29)9-7-5-4-6-8-9/h4-8,11-12H,1-3H3
InChIKeyRSVNJDABKFYJRY-UHFFFAOYSA-N
XLogP4.16
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate?
The IUPAC name of [1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate (CID 91410457) is [1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate.
What is the SMILES notation for [1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate?
The canonical SMILES for [1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate is CC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)C(OC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of [1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate?
The InChIKey is RSVNJDABKFYJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F10O9S2/c1-14(2,3)13(30)36-12(16(22,23)24)18(27,28)39(33,34)37-38(31,32)17(25,26)11(15(19,20)21)35-10(29)9-7-5-4-6-8-9/h4-8,11-12H,1-3H3.
What are the key properties of [1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate?
[1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate has a molecular weight of 630.43 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate is sourced from PubChem (CID 91410457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).