[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-methylphenyl)sulfonyloxypropyl] 2,2-dimethylpropanoate

C22H37O9PS — CID 11124036

IUPAC[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-methylphenyl)sulfonyloxypropyl] 2,2-dimethylpropanoate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](COC(=O)C(C)(C)C)OCP(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C22H37O9PS/c1-16(2)30-32(24,31-17(3)4)15-28-19(13-27-21(23)22(6,7)8)14-29-33(25,26)20-11-9-18(5)10-12-20/h9-12,16-17,19H,13-15H2,1-8H3/t19-/m1/s1
InChIKeyMDTQLWLYGPYNHO-LJQANCHMSA-N
MW508.57 g/mol
LogP4.68
Rot. Bonds13

About [(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-methylphenyl)sulfonyloxypropyl] 2,2-dimethylpropanoate

[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-methylphenyl)sulfonyloxypropyl] 2,2-dimethylpropanoate (PubChem CID 11124036) has the molecular formula C22H37O9PS and a molecular weight of 508.57 g/mol. Its IUPAC name is [(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-methylphenyl)sulfonyloxypropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-methylphenyl)sulfonyloxypropyl] 2,2-dimethylpropanoate
PubChem CID11124036
Molecular FormulaC22H37O9PS
Molecular Weight508.57 g/mol
Exact Mass508.19
IUPAC Name[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-methylphenyl)sulfonyloxypropyl] 2,2-dimethylpropanoate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](COC(=O)C(C)(C)C)OCP(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C22H37O9PS/c1-16(2)30-32(24,31-17(3)4)15-28-19(13-27-21(23)22(6,7)8)14-29-33(25,26)20-11-9-18(5)10-12-20/h9-12,16-17,19H,13-15H2,1-8H3/t19-/m1/s1
InChIKeyMDTQLWLYGPYNHO-LJQANCHMSA-N
XLogP4.68
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
1-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-4-methylbenzene
CID 164997410
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
[3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
CID 10907265
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[2-(11-bromoundecanoyloxy)-3-(4-methylphenyl)sulfonyloxypropyl] 11-bromoundecanoate
CID 54035501
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate
CID 72712609

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-methylphenyl)sulfonyloxypropyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-methylphenyl)sulfonyloxypropyl] 2,2-dimethylpropanoate (CID 11124036) is [(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-methylphenyl)sulfonyloxypropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-methylphenyl)sulfonyloxypropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-methylphenyl)sulfonyloxypropyl] 2,2-dimethylpropanoate is Cc1ccc(S(=O)(=O)OC[C@@H](COC(=O)C(C)(C)C)OCP(=O)(OC(C)C)OC(C)C)cc1.
What is the InChIKey of [(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-methylphenyl)sulfonyloxypropyl] 2,2-dimethylpropanoate?
The InChIKey is MDTQLWLYGPYNHO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H37O9PS/c1-16(2)30-32(24,31-17(3)4)15-28-19(13-27-21(23)22(6,7)8)14-29-33(25,26)20-11-9-18(5)10-12-20/h9-12,16-17,19H,13-15H2,1-8H3/t19-/m1/s1.
What are the key properties of [(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-methylphenyl)sulfonyloxypropyl] 2,2-dimethylpropanoate?
[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-methylphenyl)sulfonyloxypropyl] 2,2-dimethylpropanoate has a molecular weight of 508.57 g/mol, XLogP of 4.68, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-methylphenyl)sulfonyloxypropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11124036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).