[(2R)-3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxypropyl] benzoate

C24H24O6S — CID 13356682

IUPAC[(2R)-3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxypropyl] benzoate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](COC(=O)c2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C24H24O6S/c1-19-12-14-23(15-13-19)31(26,27)30-18-22(28-16-20-8-4-2-5-9-20)17-29-24(25)21-10-6-3-7-11-21/h2-15,22H,16-18H2,1H3/t22-/m1/s1
InChIKeyPXMMPVOAHGXZSG-JOCHJYFZSA-N
MW440.52 g/mol
LogP4.14
Rot. Bonds10

About [(2R)-3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxypropyl] benzoate

[(2R)-3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxypropyl] benzoate (PubChem CID 13356682) has the molecular formula C24H24O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is [(2R)-3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxypropyl] benzoate.

Molecular Properties

Compound Name[(2R)-3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxypropyl] benzoate
PubChem CID13356682
Molecular FormulaC24H24O6S
Molecular Weight440.52 g/mol
Exact Mass440.13
IUPAC Name[(2R)-3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxypropyl] benzoate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](COC(=O)c2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C24H24O6S/c1-19-12-14-23(15-13-19)31(26,27)30-18-22(28-16-20-8-4-2-5-9-20)17-29-24(25)21-10-6-3-7-11-21/h2-15,22H,16-18H2,1H3/t22-/m1/s1
InChIKeyPXMMPVOAHGXZSG-JOCHJYFZSA-N
XLogP4.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxypropyl] benzoate?
The IUPAC name of [(2R)-3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxypropyl] benzoate (CID 13356682) is [(2R)-3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxypropyl] benzoate.
What is the SMILES notation for [(2R)-3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxypropyl] benzoate?
The canonical SMILES for [(2R)-3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxypropyl] benzoate is Cc1ccc(S(=O)(=O)OC[C@@H](COC(=O)c2ccccc2)OCc2ccccc2)cc1.
What is the InChIKey of [(2R)-3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxypropyl] benzoate?
The InChIKey is PXMMPVOAHGXZSG-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H24O6S/c1-19-12-14-23(15-13-19)31(26,27)30-18-22(28-16-20-8-4-2-5-9-20)17-29-24(25)21-10-6-3-7-11-21/h2-15,22H,16-18H2,1H3/t22-/m1/s1.
What are the key properties of [(2R)-3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxypropyl] benzoate?
[(2R)-3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxypropyl] benzoate has a molecular weight of 440.52 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxypropyl] benzoate is sourced from PubChem (CID 13356682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).