benzyl [(2R,3S,4S)-5-bromo-2-(carboxyoxymethyl)-4-fluorothiolan-3-yl] carbonate

C14H14BrFO6S — CID 118108762

IUPACbenzyl [(2R,3S,4S)-5-bromo-2-(carboxyoxymethyl)-4-fluorothiolan-3-yl] carbonate
SMILESO=C(O)OC[C@H]1SC(Br)[C@@H](F)[C@@H]1OC(=O)OCc1ccccc1
InChIInChI=1S/C14H14BrFO6S/c15-12-10(16)11(9(23-12)7-20-13(17)18)22-14(19)21-6-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2,(H,17,18)/t9-,10+,11-,12?/m1/s1
InChIKeyCIJCAGJVOIHTKI-FBTJUVTCSA-N
MW409.23 g/mol
LogP3.58
Rot. Bonds5

About benzyl [(2R,3S,4S)-5-bromo-2-(carboxyoxymethyl)-4-fluorothiolan-3-yl] carbonate

benzyl [(2R,3S,4S)-5-bromo-2-(carboxyoxymethyl)-4-fluorothiolan-3-yl] carbonate (PubChem CID 118108762) has the molecular formula C14H14BrFO6S and a molecular weight of 409.23 g/mol. Its IUPAC name is benzyl [(2R,3S,4S)-5-bromo-2-(carboxyoxymethyl)-4-fluorothiolan-3-yl] carbonate.

Molecular Properties

Compound Namebenzyl [(2R,3S,4S)-5-bromo-2-(carboxyoxymethyl)-4-fluorothiolan-3-yl] carbonate
PubChem CID118108762
Molecular FormulaC14H14BrFO6S
Molecular Weight409.23 g/mol
Exact Mass407.97
IUPAC Namebenzyl [(2R,3S,4S)-5-bromo-2-(carboxyoxymethyl)-4-fluorothiolan-3-yl] carbonate
SMILESO=C(O)OC[C@H]1SC(Br)[C@@H](F)[C@@H]1OC(=O)OCc1ccccc1
InChIInChI=1S/C14H14BrFO6S/c15-12-10(16)11(9(23-12)7-20-13(17)18)22-14(19)21-6-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2,(H,17,18)/t9-,10+,11-,12?/m1/s1
InChIKeyCIJCAGJVOIHTKI-FBTJUVTCSA-N
XLogP3.58
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate
CID 144905734
bis[[(2R,3R,4S)-4-fluoro-5-hydroxy-3-phenylmethoxycarbonyloxyoxolan-2-yl]methyl] carbonate
CID 118108955
[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
CID 118337901
CID 174906307
CID 174906307
benzyl [2-(hydroxymethyl)oxolan-3-yl] carbonate
CID 66978598
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 171035865
benzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate
CID 10930036
[(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
CID 144905604
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
benzyl oxiran-2-ylmethyl carbonate
CID 88672245
benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 67831687

Frequently Asked Questions

What is the IUPAC name of benzyl [(2R,3S,4S)-5-bromo-2-(carboxyoxymethyl)-4-fluorothiolan-3-yl] carbonate?
The IUPAC name of benzyl [(2R,3S,4S)-5-bromo-2-(carboxyoxymethyl)-4-fluorothiolan-3-yl] carbonate (CID 118108762) is benzyl [(2R,3S,4S)-5-bromo-2-(carboxyoxymethyl)-4-fluorothiolan-3-yl] carbonate.
What is the SMILES notation for benzyl [(2R,3S,4S)-5-bromo-2-(carboxyoxymethyl)-4-fluorothiolan-3-yl] carbonate?
The canonical SMILES for benzyl [(2R,3S,4S)-5-bromo-2-(carboxyoxymethyl)-4-fluorothiolan-3-yl] carbonate is O=C(O)OC[C@H]1SC(Br)[C@@H](F)[C@@H]1OC(=O)OCc1ccccc1.
What is the InChIKey of benzyl [(2R,3S,4S)-5-bromo-2-(carboxyoxymethyl)-4-fluorothiolan-3-yl] carbonate?
The InChIKey is CIJCAGJVOIHTKI-FBTJUVTCSA-N. The full InChI is InChI=1S/C14H14BrFO6S/c15-12-10(16)11(9(23-12)7-20-13(17)18)22-14(19)21-6-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2,(H,17,18)/t9-,10+,11-,12?/m1/s1.
What are the key properties of benzyl [(2R,3S,4S)-5-bromo-2-(carboxyoxymethyl)-4-fluorothiolan-3-yl] carbonate?
benzyl [(2R,3S,4S)-5-bromo-2-(carboxyoxymethyl)-4-fluorothiolan-3-yl] carbonate has a molecular weight of 409.23 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(2R,3S,4S)-5-bromo-2-(carboxyoxymethyl)-4-fluorothiolan-3-yl] carbonate is sourced from PubChem (CID 118108762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).