ethyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroacetyl)oxypropan-2-yl]anilino]-1,1-dioxothiane-4-carboxylate

C19H18F9NO6S — CID 87999087

IUPACethyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroacetyl)oxypropan-2-yl]anilino]-1,1-dioxothiane-4-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(C(OC(=O)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)CCS(=O)(=O)CC1
InChIInChI=1S/C19H18F9NO6S/c1-2-34-13(30)15(7-9-36(32,33)10-8-15)29-12-5-3-11(4-6-12)16(18(23,24)25,19(26,27)28)35-14(31)17(20,21)22/h3-6,29H,2,7-10H2,1H3
InChIKeyLPLVXABNZVZKKQ-UHFFFAOYSA-N
MW559.40 g/mol
LogP4.03
Rot. Bonds6

About ethyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroacetyl)oxypropan-2-yl]anilino]-1,1-dioxothiane-4-carboxylate

ethyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroacetyl)oxypropan-2-yl]anilino]-1,1-dioxothiane-4-carboxylate (PubChem CID 87999087) has the molecular formula C19H18F9NO6S and a molecular weight of 559.40 g/mol. Its IUPAC name is ethyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroacetyl)oxypropan-2-yl]anilino]-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroacetyl)oxypropan-2-yl]anilino]-1,1-dioxothiane-4-carboxylate
PubChem CID87999087
Molecular FormulaC19H18F9NO6S
Molecular Weight559.40 g/mol
Exact Mass559.07
IUPAC Nameethyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroacetyl)oxypropan-2-yl]anilino]-1,1-dioxothiane-4-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(C(OC(=O)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)CCS(=O)(=O)CC1
InChIInChI=1S/C19H18F9NO6S/c1-2-34-13(30)15(7-9-36(32,33)10-8-15)29-12-5-3-11(4-6-12)16(18(23,24)25,19(26,27)28)35-14(31)17(20,21)22/h3-6,29H,2,7-10H2,1H3
InChIKeyLPLVXABNZVZKKQ-UHFFFAOYSA-N
XLogP4.03
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroacetyl)oxypropan-2-yl]anilino]-1,1-dioxothiane-4-carboxylate?
The IUPAC name of ethyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroacetyl)oxypropan-2-yl]anilino]-1,1-dioxothiane-4-carboxylate (CID 87999087) is ethyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroacetyl)oxypropan-2-yl]anilino]-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for ethyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroacetyl)oxypropan-2-yl]anilino]-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for ethyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroacetyl)oxypropan-2-yl]anilino]-1,1-dioxothiane-4-carboxylate is CCOC(=O)C1(Nc2ccc(C(OC(=O)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)CCS(=O)(=O)CC1.
What is the InChIKey of ethyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroacetyl)oxypropan-2-yl]anilino]-1,1-dioxothiane-4-carboxylate?
The InChIKey is LPLVXABNZVZKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F9NO6S/c1-2-34-13(30)15(7-9-36(32,33)10-8-15)29-12-5-3-11(4-6-12)16(18(23,24)25,19(26,27)28)35-14(31)17(20,21)22/h3-6,29H,2,7-10H2,1H3.
What are the key properties of ethyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroacetyl)oxypropan-2-yl]anilino]-1,1-dioxothiane-4-carboxylate?
ethyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroacetyl)oxypropan-2-yl]anilino]-1,1-dioxothiane-4-carboxylate has a molecular weight of 559.40 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroacetyl)oxypropan-2-yl]anilino]-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 87999087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).