[(2S)-5-acetyloxythiolan-2-yl]methyl 4-phenylbenzoate

C20H20O4S — CID 118338063

IUPAC[(2S)-5-acetyloxythiolan-2-yl]methyl 4-phenylbenzoate
SMILESCC(=O)OC1CC[C@@H](COC(=O)c2ccc(-c3ccccc3)cc2)S1
InChIInChI=1S/C20H20O4S/c1-14(21)24-19-12-11-18(25-19)13-23-20(22)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,18-19H,11-13H2,1H3/t18-,19?/m0/s1
InChIKeyACMBHAAFARFNHR-OYKVQYDMSA-N
MW356.44 g/mol
LogP4.30
Rot. Bonds5

About [(2S)-5-acetyloxythiolan-2-yl]methyl 4-phenylbenzoate

[(2S)-5-acetyloxythiolan-2-yl]methyl 4-phenylbenzoate (PubChem CID 118338063) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is [(2S)-5-acetyloxythiolan-2-yl]methyl 4-phenylbenzoate.

Molecular Properties

Compound Name[(2S)-5-acetyloxythiolan-2-yl]methyl 4-phenylbenzoate
PubChem CID118338063
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Name[(2S)-5-acetyloxythiolan-2-yl]methyl 4-phenylbenzoate
SMILESCC(=O)OC1CC[C@@H](COC(=O)c2ccc(-c3ccccc3)cc2)S1
InChIInChI=1S/C20H20O4S/c1-14(21)24-19-12-11-18(25-19)13-23-20(22)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,18-19H,11-13H2,1H3/t18-,19?/m0/s1
InChIKeyACMBHAAFARFNHR-OYKVQYDMSA-N
XLogP4.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate
CID 118337718
[(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate
CID 144905484
[(2R,3S,5R)-5-acetyloxy-3-fluorooxolan-2-yl]methyl 4-phenylbenzoate
CID 101236200
[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 14679158
(4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid
CID 144573268
[(2R)-3-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate
CID 144905437
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
[(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-chlorobenzoyl)oxy]thiolan-2-yl]methyl 4-chlorobenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-bis(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 159050052
[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate
CID 170939271
[(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
CID 118337963
(3-acetyloxyoxolan-2-yl)methyl benzoate
CID 142930577
ethyl 4-azulen-2-ylbenzoate
CID 122206706

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-acetyloxythiolan-2-yl]methyl 4-phenylbenzoate?
The IUPAC name of [(2S)-5-acetyloxythiolan-2-yl]methyl 4-phenylbenzoate (CID 118338063) is [(2S)-5-acetyloxythiolan-2-yl]methyl 4-phenylbenzoate.
What is the SMILES notation for [(2S)-5-acetyloxythiolan-2-yl]methyl 4-phenylbenzoate?
The canonical SMILES for [(2S)-5-acetyloxythiolan-2-yl]methyl 4-phenylbenzoate is CC(=O)OC1CC[C@@H](COC(=O)c2ccc(-c3ccccc3)cc2)S1.
What is the InChIKey of [(2S)-5-acetyloxythiolan-2-yl]methyl 4-phenylbenzoate?
The InChIKey is ACMBHAAFARFNHR-OYKVQYDMSA-N. The full InChI is InChI=1S/C20H20O4S/c1-14(21)24-19-12-11-18(25-19)13-23-20(22)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,18-19H,11-13H2,1H3/t18-,19?/m0/s1.
What are the key properties of [(2S)-5-acetyloxythiolan-2-yl]methyl 4-phenylbenzoate?
[(2S)-5-acetyloxythiolan-2-yl]methyl 4-phenylbenzoate has a molecular weight of 356.44 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-acetyloxythiolan-2-yl]methyl 4-phenylbenzoate is sourced from PubChem (CID 118338063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).