[(2R,3S,4S)-4-fluoro-5-methyl-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate

C22H23FO4S — CID 146406709

IUPAC[(2R,3S,4S)-4-fluoro-5-methyl-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2SC(C)[C@@H](F)[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H23FO4S/c1-13-4-8-16(9-5-13)21(24)26-12-18-20(19(23)15(3)28-18)27-22(25)17-10-6-14(2)7-11-17/h4-11,15,18-20H,12H2,1-3H3/t15?,18-,19-,20-/m1/s1
InChIKeyIEFZQPKXWKXTNC-NKSDPYKRSA-N
MW402.49 g/mol
LogP4.53
Rot. Bonds5

About [(2R,3S,4S)-4-fluoro-5-methyl-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,4S)-4-fluoro-5-methyl-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate (PubChem CID 146406709) has the molecular formula C22H23FO4S and a molecular weight of 402.49 g/mol. Its IUPAC name is [(2R,3S,4S)-4-fluoro-5-methyl-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-fluoro-5-methyl-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
PubChem CID146406709
Molecular FormulaC22H23FO4S
Molecular Weight402.49 g/mol
Exact Mass402.13
IUPAC Name[(2R,3S,4S)-4-fluoro-5-methyl-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2SC(C)[C@@H](F)[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H23FO4S/c1-13-4-8-16(9-5-13)21(24)26-12-18-20(19(23)15(3)28-18)27-22(25)17-10-6-14(2)7-11-17/h4-11,15,18-20H,12H2,1-3H3/t15?,18-,19-,20-/m1/s1
InChIKeyIEFZQPKXWKXTNC-NKSDPYKRSA-N
XLogP4.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R,3S,4S)-4-fluoro-5-methyl-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-fluoro-5-methyl-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,4S)-4-fluoro-5-methyl-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate (CID 146406709) is [(2R,3S,4S)-4-fluoro-5-methyl-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,4S)-4-fluoro-5-methyl-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,4S)-4-fluoro-5-methyl-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2SC(C)[C@@H](F)[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S,4S)-4-fluoro-5-methyl-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is IEFZQPKXWKXTNC-NKSDPYKRSA-N. The full InChI is InChI=1S/C22H23FO4S/c1-13-4-8-16(9-5-13)21(24)26-12-18-20(19(23)15(3)28-18)27-22(25)17-10-6-14(2)7-11-17/h4-11,15,18-20H,12H2,1-3H3/t15?,18-,19-,20-/m1/s1.
What are the key properties of [(2R,3S,4S)-4-fluoro-5-methyl-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,4S)-4-fluoro-5-methyl-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 402.49 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-fluoro-5-methyl-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 146406709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).