(2S,4R,5S)-1-(benzenesulfonyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxyhexane-2,4-diol

C28H35BrO5SSi — CID 11103914

IUPAC(2S,4R,5S)-1-(benzenesulfonyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxyhexane-2,4-diol
SMILESCC(C)(C)[Si](OC[C@H](Br)[C@H](O)C[C@H](O)CS(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H35BrO5SSi/c1-28(2,3)36(24-15-9-5-10-16-24,25-17-11-6-12-18-25)34-20-26(29)27(31)19-22(30)21-35(32,33)23-13-7-4-8-14-23/h4-18,22,26-27,30-31H,19-21H2,1-3H3/t22-,26-,27+/m0/s1
InChIKeyAPPXYCATRVFUQE-WDDWZANVSA-N
MW591.64 g/mol
LogP3.91
Rot. Bonds11

About (2S,4R,5S)-1-(benzenesulfonyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxyhexane-2,4-diol

(2S,4R,5S)-1-(benzenesulfonyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxyhexane-2,4-diol (PubChem CID 11103914) has the molecular formula C28H35BrO5SSi and a molecular weight of 591.64 g/mol. Its IUPAC name is (2S,4R,5S)-1-(benzenesulfonyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxyhexane-2,4-diol.

Molecular Properties

Compound Name(2S,4R,5S)-1-(benzenesulfonyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxyhexane-2,4-diol
PubChem CID11103914
Molecular FormulaC28H35BrO5SSi
Molecular Weight591.64 g/mol
Exact Mass590.12
IUPAC Name(2S,4R,5S)-1-(benzenesulfonyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxyhexane-2,4-diol
SMILESCC(C)(C)[Si](OC[C@H](Br)[C@H](O)C[C@H](O)CS(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H35BrO5SSi/c1-28(2,3)36(24-15-9-5-10-16-24,25-17-11-6-12-18-25)34-20-26(29)27(31)19-22(30)21-35(32,33)23-13-7-4-8-14-23/h4-18,22,26-27,30-31H,19-21H2,1-3H3/t22-,26-,27+/m0/s1
InChIKeyAPPXYCATRVFUQE-WDDWZANVSA-N
XLogP3.91
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.64
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-1-(benzenesulfonyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxyhexane-2,4-diol?
The IUPAC name of (2S,4R,5S)-1-(benzenesulfonyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxyhexane-2,4-diol (CID 11103914) is (2S,4R,5S)-1-(benzenesulfonyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxyhexane-2,4-diol.
What is the SMILES notation for (2S,4R,5S)-1-(benzenesulfonyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxyhexane-2,4-diol?
The canonical SMILES for (2S,4R,5S)-1-(benzenesulfonyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxyhexane-2,4-diol is CC(C)(C)[Si](OC[C@H](Br)[C@H](O)C[C@H](O)CS(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4R,5S)-1-(benzenesulfonyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxyhexane-2,4-diol?
The InChIKey is APPXYCATRVFUQE-WDDWZANVSA-N. The full InChI is InChI=1S/C28H35BrO5SSi/c1-28(2,3)36(24-15-9-5-10-16-24,25-17-11-6-12-18-25)34-20-26(29)27(31)19-22(30)21-35(32,33)23-13-7-4-8-14-23/h4-18,22,26-27,30-31H,19-21H2,1-3H3/t22-,26-,27+/m0/s1.
What are the key properties of (2S,4R,5S)-1-(benzenesulfonyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxyhexane-2,4-diol?
(2S,4R,5S)-1-(benzenesulfonyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxyhexane-2,4-diol has a molecular weight of 591.64 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-1-(benzenesulfonyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxyhexane-2,4-diol is sourced from PubChem (CID 11103914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).