methyl (E)-3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxyprop-2-enoate

C14H17FO6S — CID 141409067

IUPACmethyl (E)-3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxyprop-2-enoate
SMILESCOC(=O)/C=C/O[C@H](CF)COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H17FO6S/c1-19-14(16)7-8-20-13(9-15)10-21-22(17,18)11-12-5-3-2-4-6-12/h2-8,13H,9-11H2,1H3/b8-7+/t13-/m1/s1
InChIKeyZMGMEDVTUDYCBO-SBDDDAINSA-N
MW332.35 g/mol
LogP1.57
Rot. Bonds9

About methyl (E)-3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxyprop-2-enoate

methyl (E)-3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxyprop-2-enoate (PubChem CID 141409067) has the molecular formula C14H17FO6S and a molecular weight of 332.35 g/mol. Its IUPAC name is methyl (E)-3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxyprop-2-enoate
PubChem CID141409067
Molecular FormulaC14H17FO6S
Molecular Weight332.35 g/mol
Exact Mass332.07
IUPAC Namemethyl (E)-3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxyprop-2-enoate
SMILESCOC(=O)/C=C/O[C@H](CF)COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H17FO6S/c1-19-14(16)7-8-20-13(9-15)10-21-22(17,18)11-12-5-3-2-4-6-12/h2-8,13H,9-11H2,1H3/b8-7+/t13-/m1/s1
InChIKeyZMGMEDVTUDYCBO-SBDDDAINSA-N
XLogP1.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.57
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

(18F)fluoromethyl phenylmethanesulfonate
CID 172775641
2,3-dimethylbutyl phenylmethanesulfonate
CID 87723436
4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 126491762
methyl (E)-3-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxybutan-2-yl]oxyprop-2-enoate
CID 10894529
sodium benzyl phenylmethanesulfonate
CID 22169271
4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 126491777
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
CID 54428904
benzylsulfonyl acetate
CID 18539477
methyl 3-phenoxyprop-2-enoate
CID 74041310
acetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate
CID 158774435
bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126492735

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxyprop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxyprop-2-enoate (CID 141409067) is methyl (E)-3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxyprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxyprop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxyprop-2-enoate is COC(=O)/C=C/O[C@H](CF)COS(=O)(=O)Cc1ccccc1.
What is the InChIKey of methyl (E)-3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxyprop-2-enoate?
The InChIKey is ZMGMEDVTUDYCBO-SBDDDAINSA-N. The full InChI is InChI=1S/C14H17FO6S/c1-19-14(16)7-8-20-13(9-15)10-21-22(17,18)11-12-5-3-2-4-6-12/h2-8,13H,9-11H2,1H3/b8-7+/t13-/m1/s1.
What are the key properties of methyl (E)-3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxyprop-2-enoate?
methyl (E)-3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxyprop-2-enoate has a molecular weight of 332.35 g/mol, XLogP of 1.57, 9 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-benzylsulfonyloxy-3-fluoropropan-2-yl]oxyprop-2-enoate is sourced from PubChem (CID 141409067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).