[(2S,3S,4S)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate

C21H21FO4S — CID 134233361

IUPAC[(2S,3S,4S)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@@H]2SC[C@@H](F)[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21FO4S/c1-13-3-7-15(8-4-13)20(23)25-11-18-19(17(22)12-27-18)26-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19+/m1/s1
InChIKeyYNTGDGGNPSKINO-QYZOEREBSA-N
MW388.46 g/mol
LogP4.14
Rot. Bonds5

About [(2S,3S,4S)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate

[(2S,3S,4S)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate (PubChem CID 134233361) has the molecular formula C21H21FO4S and a molecular weight of 388.46 g/mol. Its IUPAC name is [(2S,3S,4S)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2S,3S,4S)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
PubChem CID134233361
Molecular FormulaC21H21FO4S
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name[(2S,3S,4S)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@@H]2SC[C@@H](F)[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21FO4S/c1-13-3-7-15(8-4-13)20(23)25-11-18-19(17(22)12-27-18)26-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19+/m1/s1
InChIKeyYNTGDGGNPSKINO-QYZOEREBSA-N
XLogP4.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2S,3S,4S)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate (CID 134233361) is [(2S,3S,4S)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2S,3S,4S)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2S,3S,4S)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@@H]2SC[C@@H](F)[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S,3S,4S)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is YNTGDGGNPSKINO-QYZOEREBSA-N. The full InChI is InChI=1S/C21H21FO4S/c1-13-3-7-15(8-4-13)20(23)25-11-18-19(17(22)12-27-18)26-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19+/m1/s1.
What are the key properties of [(2S,3S,4S)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
[(2S,3S,4S)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 388.46 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 134233361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).