[(4S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2,2-trifluoroacetate

C16H17F3O6S — CID 11417993

IUPAC[(4S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2,2-trifluoroacetate
SMILESCC1(C)O[C@@H](COC(=O)C(F)(F)F)[C@@H](/C=C/S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C16H17F3O6S/c1-15(2)24-12(13(25-15)10-23-14(20)16(17,18)19)8-9-26(21,22)11-6-4-3-5-7-11/h3-9,12-13H,10H2,1-2H3/b9-8+/t12-,13+/m1/s1
InChIKeyUTQUFNOZNNGFRN-VSONXHSHSA-N
MW394.37 g/mol
LogP2.60
Rot. Bonds5

About [(4S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2,2-trifluoroacetate

[(4S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 11417993) has the molecular formula C16H17F3O6S and a molecular weight of 394.37 g/mol. Its IUPAC name is [(4S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2,2-trifluoroacetate
PubChem CID11417993
Molecular FormulaC16H17F3O6S
Molecular Weight394.37 g/mol
Exact Mass394.07
IUPAC Name[(4S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2,2-trifluoroacetate
SMILESCC1(C)O[C@@H](COC(=O)C(F)(F)F)[C@@H](/C=C/S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C16H17F3O6S/c1-15(2)24-12(13(25-15)10-23-14(20)16(17,18)19)8-9-26(21,22)11-6-4-3-5-7-11/h3-9,12-13H,10H2,1-2H3/b9-8+/t12-,13+/m1/s1
InChIKeyUTQUFNOZNNGFRN-VSONXHSHSA-N
XLogP2.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (Z)-5-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]pent-4-enoate
CID 11144094
[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 123946987
methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate
CID 91478787
methyl (E)-4-(benzenesulfonyl)but-3-enoate
CID 134877326
(4R)-4-[(Z)-2-(benzenesulfonyl)ethenyl]-2,2-diethyl-1,3-dioxolane
CID 11120018
[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 10983727
[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate
CID 134969755
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 18664236
[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 15698971
[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 73056661
N-[(1R)-2-(benzenesulfonyl)-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]ethyl]-N-methylhydroxylamine
CID 134884061

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [(4S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2,2-trifluoroacetate (CID 11417993) is [(4S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [(4S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2,2-trifluoroacetate is CC1(C)O[C@@H](COC(=O)C(F)(F)F)[C@@H](/C=C/S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of [(4S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is UTQUFNOZNNGFRN-VSONXHSHSA-N. The full InChI is InChI=1S/C16H17F3O6S/c1-15(2)24-12(13(25-15)10-23-14(20)16(17,18)19)8-9-26(21,22)11-6-4-3-5-7-11/h3-9,12-13H,10H2,1-2H3/b9-8+/t12-,13+/m1/s1.
What are the key properties of [(4S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2,2-trifluoroacetate?
[(4S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 394.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 11417993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).