[(2R,3R)-4,4-difluoro-2-[(4-methylphenyl)sulfonylcarbamoyloxymethyl]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate

C22H19F2NO8S — CID 25179246

IUPAC[(2R,3R)-4,4-difluoro-2-[(4-methylphenyl)sulfonylcarbamoyloxymethyl]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(S(=O)(=O)NC(=O)OC[C@H]2OC(=O)C(F)(F)[C@@H]2OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H19F2NO8S/c1-14-7-10-16(11-8-14)34(29,30)25-21(28)31-13-17-19(22(23,24)20(27)32-17)33-18(26)12-9-15-5-3-2-4-6-15/h2-12,17,19H,13H2,1H3,(H,25,28)/b12-9+/t17-,19-/m1/s1
InChIKeyVBYYQEWTUGOJKF-FDRWKTFPSA-N
MW495.46 g/mol
LogP2.60
Rot. Bonds7

About [(2R,3R)-4,4-difluoro-2-[(4-methylphenyl)sulfonylcarbamoyloxymethyl]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate

[(2R,3R)-4,4-difluoro-2-[(4-methylphenyl)sulfonylcarbamoyloxymethyl]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate (PubChem CID 25179246) has the molecular formula C22H19F2NO8S and a molecular weight of 495.46 g/mol. Its IUPAC name is [(2R,3R)-4,4-difluoro-2-[(4-methylphenyl)sulfonylcarbamoyloxymethyl]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3R)-4,4-difluoro-2-[(4-methylphenyl)sulfonylcarbamoyloxymethyl]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID25179246
Molecular FormulaC22H19F2NO8S
Molecular Weight495.46 g/mol
Exact Mass495.08
IUPAC Name[(2R,3R)-4,4-difluoro-2-[(4-methylphenyl)sulfonylcarbamoyloxymethyl]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(S(=O)(=O)NC(=O)OC[C@H]2OC(=O)C(F)(F)[C@@H]2OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H19F2NO8S/c1-14-7-10-16(11-8-14)34(29,30)25-21(28)31-13-17-19(22(23,24)20(27)32-17)33-18(26)12-9-15-5-3-2-4-6-15/h2-12,17,19H,13H2,1H3,(H,25,28)/b12-9+/t17-,19-/m1/s1
InChIKeyVBYYQEWTUGOJKF-FDRWKTFPSA-N
XLogP2.60
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-phenylprop-2-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 102353447
[(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate
CID 178184535
[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate
CID 132517677
[(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 142300973
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl N-(4-methylphenyl)sulfonylcarbamate
CID 7195255
methyl (E)-2-[(4-methylphenyl)sulfonylamino]-2,5-diphenylpent-4-enoate
CID 101398756
1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea
CID 16734960
[(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 144573211
[(2R,5R)-4,4-difluoro-5-[2-oxo-4-[(2-trimethylsilylacetyl)amino]pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 69121741
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 118712464
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-4,4-difluoro-2-[(4-methylphenyl)sulfonylcarbamoyloxymethyl]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2R,3R)-4,4-difluoro-2-[(4-methylphenyl)sulfonylcarbamoyloxymethyl]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate (CID 25179246) is [(2R,3R)-4,4-difluoro-2-[(4-methylphenyl)sulfonylcarbamoyloxymethyl]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R,3R)-4,4-difluoro-2-[(4-methylphenyl)sulfonylcarbamoyloxymethyl]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2R,3R)-4,4-difluoro-2-[(4-methylphenyl)sulfonylcarbamoyloxymethyl]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate is Cc1ccc(S(=O)(=O)NC(=O)OC[C@H]2OC(=O)C(F)(F)[C@@H]2OC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of [(2R,3R)-4,4-difluoro-2-[(4-methylphenyl)sulfonylcarbamoyloxymethyl]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is VBYYQEWTUGOJKF-FDRWKTFPSA-N. The full InChI is InChI=1S/C22H19F2NO8S/c1-14-7-10-16(11-8-14)34(29,30)25-21(28)31-13-17-19(22(23,24)20(27)32-17)33-18(26)12-9-15-5-3-2-4-6-15/h2-12,17,19H,13H2,1H3,(H,25,28)/b12-9+/t17-,19-/m1/s1.
What are the key properties of [(2R,3R)-4,4-difluoro-2-[(4-methylphenyl)sulfonylcarbamoyloxymethyl]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate?
[(2R,3R)-4,4-difluoro-2-[(4-methylphenyl)sulfonylcarbamoyloxymethyl]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 495.46 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-4,4-difluoro-2-[(4-methylphenyl)sulfonylcarbamoyloxymethyl]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 25179246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).