methyl (E)-3-[(2S)-1-fluoro-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate

C14H17FO6S — CID 90354934

IUPACmethyl (E)-3-[(2S)-1-fluoro-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate
SMILESCOC(=O)/C=C/O[C@H](CF)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17FO6S/c1-11-3-5-13(6-4-11)22(17,18)21-10-12(9-15)20-8-7-14(16)19-2/h3-8,12H,9-10H2,1-2H3/b8-7+/t12-/m1/s1
InChIKeyDMQNNZCIGUYXDF-ABZNLYFFSA-N
MW332.35 g/mol
LogP1.74
Rot. Bonds8

About methyl (E)-3-[(2S)-1-fluoro-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate

methyl (E)-3-[(2S)-1-fluoro-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate (PubChem CID 90354934) has the molecular formula C14H17FO6S and a molecular weight of 332.35 g/mol. Its IUPAC name is methyl (E)-3-[(2S)-1-fluoro-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S)-1-fluoro-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate
PubChem CID90354934
Molecular FormulaC14H17FO6S
Molecular Weight332.35 g/mol
Exact Mass332.07
IUPAC Namemethyl (E)-3-[(2S)-1-fluoro-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate
SMILESCOC(=O)/C=C/O[C@H](CF)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17FO6S/c1-11-3-5-13(6-4-11)22(17,18)21-10-12(9-15)20-8-7-14(16)19-2/h3-8,12H,9-10H2,1-2H3/b8-7+/t12-/m1/s1
InChIKeyDMQNNZCIGUYXDF-ABZNLYFFSA-N
XLogP1.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[(2R)-1-butoxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate
CID 90369754
methyl (E)-3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxyprop-2-enoate
CID 141409067
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
[3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
CID 10907265
methyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate
CID 11092765
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 10757322
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
CID 25240668
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S)-1-fluoro-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S)-1-fluoro-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate (CID 90354934) is methyl (E)-3-[(2S)-1-fluoro-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S)-1-fluoro-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S)-1-fluoro-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate is COC(=O)/C=C/O[C@H](CF)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-[(2S)-1-fluoro-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate?
The InChIKey is DMQNNZCIGUYXDF-ABZNLYFFSA-N. The full InChI is InChI=1S/C14H17FO6S/c1-11-3-5-13(6-4-11)22(17,18)21-10-12(9-15)20-8-7-14(16)19-2/h3-8,12H,9-10H2,1-2H3/b8-7+/t12-/m1/s1.
What are the key properties of methyl (E)-3-[(2S)-1-fluoro-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate?
methyl (E)-3-[(2S)-1-fluoro-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate has a molecular weight of 332.35 g/mol, XLogP of 1.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S)-1-fluoro-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate is sourced from PubChem (CID 90354934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).