[(2R,3R,5R)-5-(C-benzylsulfanylcarbonimidoyl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate

C27H23Cl2NO5S — CID 177125370

IUPAC[(2R,3R,5R)-5-(C-benzylsulfanylcarbonimidoyl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
SMILES[H]/N=C(\SCc1ccccc1)[C@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C27H23Cl2NO5S/c28-20-10-6-18(7-11-20)26(31)33-15-24-22(35-27(32)19-8-12-21(29)13-9-19)14-23(34-24)25(30)36-16-17-4-2-1-3-5-17/h1-13,22-24,30H,14-16H2/b30-25-/t22-,23-,24-/m1/s1
InChIKeyOOMGAYLWQSXUNB-VHAWMISVSA-N
MW544.46 g/mol
LogP6.44
Rot. Bonds8

About [(2R,3R,5R)-5-(C-benzylsulfanylcarbonimidoyl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate

[(2R,3R,5R)-5-(C-benzylsulfanylcarbonimidoyl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate (PubChem CID 177125370) has the molecular formula C27H23Cl2NO5S and a molecular weight of 544.46 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(C-benzylsulfanylcarbonimidoyl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(C-benzylsulfanylcarbonimidoyl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
PubChem CID177125370
Molecular FormulaC27H23Cl2NO5S
Molecular Weight544.46 g/mol
Exact Mass543.07
IUPAC Name[(2R,3R,5R)-5-(C-benzylsulfanylcarbonimidoyl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
SMILES[H]/N=C(\SCc1ccccc1)[C@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C27H23Cl2NO5S/c28-20-10-6-18(7-11-20)26(31)33-15-24-22(35-27(32)19-8-12-21(29)13-9-19)14-23(34-24)25(30)36-16-17-4-2-1-3-5-17/h1-13,22-24,30H,14-16H2/b30-25-/t22-,23-,24-/m1/s1
InChIKeyOOMGAYLWQSXUNB-VHAWMISVSA-N
XLogP6.44
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.46
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,5S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11407758
[(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate
CID 170584848
[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11317840
[(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 167273482
[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 10145997
[(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate
CID 102523716
[(2R,3S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate;[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 175673609
[(2R,3S,5R)-5-carbamothioyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 13009532
[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate
CID 14326900
[(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
CID 11100232
[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 71776144
[(2R,3R,4R,5S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 165347928

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(C-benzylsulfanylcarbonimidoyl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(2R,3R,5R)-5-(C-benzylsulfanylcarbonimidoyl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate (CID 177125370) is [(2R,3R,5R)-5-(C-benzylsulfanylcarbonimidoyl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(2R,3R,5R)-5-(C-benzylsulfanylcarbonimidoyl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(2R,3R,5R)-5-(C-benzylsulfanylcarbonimidoyl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate is [H]/N=C(\SCc1ccccc1)[C@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1.
What is the InChIKey of [(2R,3R,5R)-5-(C-benzylsulfanylcarbonimidoyl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
The InChIKey is OOMGAYLWQSXUNB-VHAWMISVSA-N. The full InChI is InChI=1S/C27H23Cl2NO5S/c28-20-10-6-18(7-11-20)26(31)33-15-24-22(35-27(32)19-8-12-21(29)13-9-19)14-23(34-24)25(30)36-16-17-4-2-1-3-5-17/h1-13,22-24,30H,14-16H2/b30-25-/t22-,23-,24-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(C-benzylsulfanylcarbonimidoyl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
[(2R,3R,5R)-5-(C-benzylsulfanylcarbonimidoyl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 544.46 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(C-benzylsulfanylcarbonimidoyl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 177125370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).