[(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate

C29H34O9S2 — CID 10531478

IUPAC[(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate
SMILESCc1ccc(S(=O)(=O)OC[C@H](OC(C)(C)C)[C@@H](COS(=O)(=O)c2ccc(C)cc2)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H34O9S2/c1-21-11-15-24(16-12-21)39(31,32)35-19-26(37-28(30)23-9-7-6-8-10-23)27(38-29(3,4)5)20-36-40(33,34)25-17-13-22(2)14-18-25/h6-18,26-27H,19-20H2,1-5H3/t26-,27+/m1/s1
InChIKeyUZBOXCULMAQEKA-SXOMAYOGSA-N
MW590.72 g/mol
LogP4.82
Rot. Bonds12

About [(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate

[(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate (PubChem CID 10531478) has the molecular formula C29H34O9S2 and a molecular weight of 590.72 g/mol. Its IUPAC name is [(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate
PubChem CID10531478
Molecular FormulaC29H34O9S2
Molecular Weight590.72 g/mol
Exact Mass590.16
IUPAC Name[(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate
SMILESCc1ccc(S(=O)(=O)OC[C@H](OC(C)(C)C)[C@@H](COS(=O)(=O)c2ccc(C)cc2)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H34O9S2/c1-21-11-15-24(16-12-21)39(31,32)35-19-26(37-28(30)23-9-7-6-8-10-23)27(38-29(3,4)5)20-36-40(33,34)25-17-13-22(2)14-18-25/h6-18,26-27H,19-20H2,1-5H3/t26-,27+/m1/s1
InChIKeyUZBOXCULMAQEKA-SXOMAYOGSA-N
XLogP4.82
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.72
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate
CID 99689503
[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] benzoate
CID 102378053
[(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate
CID 101029873
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate
CID 87788497
[3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
CID 10907265
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
CID 13445258
[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate
CID 171126549
(2R,3S,5R)-2,3,4,4,5-pentahydroxy-6-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87585712

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate?
The IUPAC name of [(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate (CID 10531478) is [(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate.
What is the SMILES notation for [(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate?
The canonical SMILES for [(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate is Cc1ccc(S(=O)(=O)OC[C@H](OC(C)(C)C)[C@@H](COS(=O)(=O)c2ccc(C)cc2)OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate?
The InChIKey is UZBOXCULMAQEKA-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H34O9S2/c1-21-11-15-24(16-12-21)39(31,32)35-19-26(37-28(30)23-9-7-6-8-10-23)27(38-29(3,4)5)20-36-40(33,34)25-17-13-22(2)14-18-25/h6-18,26-27H,19-20H2,1-5H3/t26-,27+/m1/s1.
What are the key properties of [(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate?
[(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate has a molecular weight of 590.72 g/mol, XLogP of 4.82, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate is sourced from PubChem (CID 10531478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).