[(2R,3S,4S)-3-benzoyloxy-5-bromo-4-fluorothiolan-2-yl] 2-methylbenzoate

C19H16BrFO4S — CID 159939947

IUPAC[(2R,3S,4S)-3-benzoyloxy-5-bromo-4-fluorothiolan-2-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@@H]1SC(Br)[C@@H](F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H16BrFO4S/c1-11-7-5-6-10-13(11)18(23)25-19-15(14(21)16(20)26-19)24-17(22)12-8-3-2-4-9-12/h2-10,14-16,19H,1H3/t14-,15-,16?,19+/m0/s1
InChIKeyDHHYPCXEZGPUIC-CJEYDRFVSA-N
MW439.30 g/mol
LogP4.51
Rot. Bonds4

About [(2R,3S,4S)-3-benzoyloxy-5-bromo-4-fluorothiolan-2-yl] 2-methylbenzoate

[(2R,3S,4S)-3-benzoyloxy-5-bromo-4-fluorothiolan-2-yl] 2-methylbenzoate (PubChem CID 159939947) has the molecular formula C19H16BrFO4S and a molecular weight of 439.30 g/mol. Its IUPAC name is [(2R,3S,4S)-3-benzoyloxy-5-bromo-4-fluorothiolan-2-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,4S)-3-benzoyloxy-5-bromo-4-fluorothiolan-2-yl] 2-methylbenzoate
PubChem CID159939947
Molecular FormulaC19H16BrFO4S
Molecular Weight439.30 g/mol
Exact Mass437.99
IUPAC Name[(2R,3S,4S)-3-benzoyloxy-5-bromo-4-fluorothiolan-2-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@@H]1SC(Br)[C@@H](F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H16BrFO4S/c1-11-7-5-6-10-13(11)18(23)25-19-15(14(21)16(20)26-19)24-17(22)12-8-3-2-4-9-12/h2-10,14-16,19H,1H3/t14-,15-,16?,19+/m0/s1
InChIKeyDHHYPCXEZGPUIC-CJEYDRFVSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R)-5-bromo-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate
CID 175034627
[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl] 2-methylbenzoate
CID 67432504
[(1R,8S)-16-benzoyloxy-3,10-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
CID 170674422
[(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
CID 167745304
[(2R,3R,5S)-5-bromo-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 89374199
(5-bromo-2-ethyl-4-fluorooxolan-3-yl) benzoate
CID 20747746
[(E)-2-benzoyloxy-1,2-bis(2-methylphenyl)ethenyl] benzoate
CID 134263023
[10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate
CID 166987407
bromo 2-methylbenzoate
CID 67185739
[(9S,10R)-10-benzoyloxy-3,6-dimethyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] benzoate
CID 163439273
[(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate
CID 135046318
[(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate
CID 11764800

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-3-benzoyloxy-5-bromo-4-fluorothiolan-2-yl] 2-methylbenzoate?
The IUPAC name of [(2R,3S,4S)-3-benzoyloxy-5-bromo-4-fluorothiolan-2-yl] 2-methylbenzoate (CID 159939947) is [(2R,3S,4S)-3-benzoyloxy-5-bromo-4-fluorothiolan-2-yl] 2-methylbenzoate.
What is the SMILES notation for [(2R,3S,4S)-3-benzoyloxy-5-bromo-4-fluorothiolan-2-yl] 2-methylbenzoate?
The canonical SMILES for [(2R,3S,4S)-3-benzoyloxy-5-bromo-4-fluorothiolan-2-yl] 2-methylbenzoate is Cc1ccccc1C(=O)O[C@@H]1SC(Br)[C@@H](F)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S)-3-benzoyloxy-5-bromo-4-fluorothiolan-2-yl] 2-methylbenzoate?
The InChIKey is DHHYPCXEZGPUIC-CJEYDRFVSA-N. The full InChI is InChI=1S/C19H16BrFO4S/c1-11-7-5-6-10-13(11)18(23)25-19-15(14(21)16(20)26-19)24-17(22)12-8-3-2-4-9-12/h2-10,14-16,19H,1H3/t14-,15-,16?,19+/m0/s1.
What are the key properties of [(2R,3S,4S)-3-benzoyloxy-5-bromo-4-fluorothiolan-2-yl] 2-methylbenzoate?
[(2R,3S,4S)-3-benzoyloxy-5-bromo-4-fluorothiolan-2-yl] 2-methylbenzoate has a molecular weight of 439.30 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-3-benzoyloxy-5-bromo-4-fluorothiolan-2-yl] 2-methylbenzoate is sourced from PubChem (CID 159939947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).