[(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C28H22F6O6S — CID 139191000

IUPAC[(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H]1c2ccccc2S[C@@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H22F6O6S/c1-37-25(27(29,30)31,17-11-5-3-6-12-17)23(35)39-21-19-15-9-10-16-20(19)41-22(21)40-24(36)26(38-2,28(32,33)34)18-13-7-4-8-14-18/h3-16,21-22H,1-2H3/t21-,22+,25-,26-/m1/s1
InChIKeyAFIZDRPXRSDSLG-USXZWKKNSA-N
MW600.53 g/mol
LogP6.45
Rot. Bonds8

About [(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 139191000) has the molecular formula C28H22F6O6S and a molecular weight of 600.53 g/mol. Its IUPAC name is [(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID139191000
Molecular FormulaC28H22F6O6S
Molecular Weight600.53 g/mol
Exact Mass600.10
IUPAC Name[(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H]1c2ccccc2S[C@@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H22F6O6S/c1-37-25(27(29,30)31,17-11-5-3-6-12-17)23(35)39-21-19-15-9-10-16-20(19)41-22(21)40-24(36)26(38-2,28(32,33)34)18-13-7-4-8-14-18/h3-16,21-22H,1-2H3/t21-,22+,25-,26-/m1/s1
InChIKeyAFIZDRPXRSDSLG-USXZWKKNSA-N
XLogP6.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.53
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

[(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 139190999
2-Phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
CID 22321028
Methyl 5-fluoro-6-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-2-carboxylate
CID 54139523
(2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one
CID 68022938
(Triphenyl-lambda4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 69259754
2-Tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one
CID 77389777
3,3,3-Trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium
CID 87756674
[(1S)-1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl] (2S)-2-methoxy-2-phenylacetate
CID 147421448
2,2,2-Trifluoroethyl 2-dibenzothiophen-5-ium-5-ylbenzoate
CID 164747124
2-[4-(Trifluoromethylsulfanyl)phenyl]propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017750
2-[4-(Trifluoromethylsulfanyl)phenyl]propan-2-yl 4-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169017856
[1,1,1-Trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5-phenyldibenzothiophen-5-ium-2-carboxylate
CID 171589677

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 139191000) is [(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@@H]1c2ccccc2S[C@@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is AFIZDRPXRSDSLG-USXZWKKNSA-N. The full InChI is InChI=1S/C28H22F6O6S/c1-37-25(27(29,30)31,17-11-5-3-6-12-17)23(35)39-21-19-15-9-10-16-20(19)41-22(21)40-24(36)26(38-2,28(32,33)34)18-13-7-4-8-14-18/h3-16,21-22H,1-2H3/t21-,22+,25-,26-/m1/s1.
What are the key properties of [(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 600.53 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 139191000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).