[(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate

C32H26F2O8S — CID 87481200

IUPAC[(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate
SMILESCS(=O)(=O)OC1O[C@H](COC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1(F)F
InChIInChI=1S/C32H26F2O8S/c1-43(37,38)42-31-32(33,34)28(41-30(36)26-18-14-24(15-19-26)22-10-6-3-7-11-22)27(40-31)20-39-29(35)25-16-12-23(13-17-25)21-8-4-2-5-9-21/h2-19,27-28,31H,20H2,1H3/t27-,28-,31?/m1/s1
InChIKeyJQEIYFOVMWTCSI-GSHKWTBTSA-N
MW608.62 g/mol
LogP5.74
Rot. Bonds9

About [(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate

[(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate (PubChem CID 87481200) has the molecular formula C32H26F2O8S and a molecular weight of 608.62 g/mol. Its IUPAC name is [(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate.

Molecular Properties

Compound Name[(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate
PubChem CID87481200
Molecular FormulaC32H26F2O8S
Molecular Weight608.62 g/mol
Exact Mass608.13
IUPAC Name[(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate
SMILESCS(=O)(=O)OC1O[C@H](COC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1(F)F
InChIInChI=1S/C32H26F2O8S/c1-43(37,38)42-31-32(33,34)28(41-30(36)26-18-14-24(15-19-26)22-10-6-3-7-11-22)27(40-31)20-39-29(35)25-16-12-23(13-17-25)21-8-4-2-5-9-21/h2-19,27-28,31H,20H2,1H3/t27-,28-,31?/m1/s1
InChIKeyJQEIYFOVMWTCSI-GSHKWTBTSA-N
XLogP5.74
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
CID 118930469
[(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid
CID 87549736
[(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate
CID 88552204
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(2R,3R,5S)-2-(benzoyloxymethyl)-5-diphenoxyphosphoryloxy-4,4-difluorooxolan-3-yl] 4-phenylbenzoate
CID 46873683
[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate
CID 10897557
[(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate
CID 178184535
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
[(2R,3S)-3-benzoyloxy-5-(N,N'-dicyclohexyl-N-methylsulfonylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 59227148

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate?
The IUPAC name of [(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate (CID 87481200) is [(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate.
What is the SMILES notation for [(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate?
The canonical SMILES for [(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate is CS(=O)(=O)OC1O[C@H](COC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1(F)F.
What is the InChIKey of [(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate?
The InChIKey is JQEIYFOVMWTCSI-GSHKWTBTSA-N. The full InChI is InChI=1S/C32H26F2O8S/c1-43(37,38)42-31-32(33,34)28(41-30(36)26-18-14-24(15-19-26)22-10-6-3-7-11-22)27(40-31)20-39-29(35)25-16-12-23(13-17-25)21-8-4-2-5-9-21/h2-19,27-28,31H,20H2,1H3/t27-,28-,31?/m1/s1.
What are the key properties of [(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate?
[(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate has a molecular weight of 608.62 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate is sourced from PubChem (CID 87481200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).