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

C21H21FO4S — CID 144905720

IUPAC[(2R,3S,4R)-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-/m0/s1
InChIKeyYNTGDGGNPSKINO-OTWHNJEPSA-N
MW388.46 g/mol
LogP4.14
Rot. Bonds5

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

[(2R,3S,4R)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate (PubChem CID 144905720) has the molecular formula C21H21FO4S and a molecular weight of 388.46 g/mol. Its IUPAC name is [(2R,3S,4R)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
PubChem CID144905720
Molecular FormulaC21H21FO4S
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name[(2R,3S,4R)-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-/m0/s1
InChIKeyYNTGDGGNPSKINO-OTWHNJEPSA-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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Related Compounds

1,3-Butylene glycol dibenzoate
CID 285100
mtFabH inhibitor, 39
CID 136193065
Thiolan-3-yl 3,5-bis(trifluoromethyl)benzoate
CID 2805792
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
(E)-ethyl 4-styrylbenzoate
CID 5907907
Benzoic acid, 4-methyl-, (4-methylphenyl)methyl ester
CID 88787
3-(Benzylthio)-4-hydroxy-6-(4-carboxyphenyl)pyran-2-one
CID 54690966
Isopropyl 2-[(4-hydroxy-2-oxo-6-phenyl-pyran-3-yl)sulfanylmethyl]benzoate
CID 54720008
Propanedioic acid, (4-(benzoyloxy)-1,3-dithiolan-2-ylidene)-, bis(1-methylethyl) ester
CID 3046397
(E)-Diethyl 4,4'-(ethene-1,2-diyl)dibenzoate
CID 5818438
2,4-Pentanediol, dibenzoate
CID 12265815
2-(Butylsulfinyl)-1-(methoxymethyl)ethyl benzoate
CID 2896208

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,4R)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate (CID 144905720) is [(2R,3S,4R)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,4R)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,4R)-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 [(2R,3S,4R)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is YNTGDGGNPSKINO-OTWHNJEPSA-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-/m0/s1.
What are the key properties of [(2R,3S,4R)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,4R)-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 [(2R,3S,4R)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 144905720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).