(2S,3R)-5-(benzenesulfonyl)-2-(2-trimethylsilylethynyl)pentane-1,3-diol

C16H24O4SSi — CID 11450672

IUPAC(2S,3R)-5-(benzenesulfonyl)-2-(2-trimethylsilylethynyl)pentane-1,3-diol
SMILESC[Si](C)(C)C#C[C@@H](CO)[C@H](O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O4SSi/c1-22(2,3)12-10-14(13-17)16(18)9-11-21(19,20)15-7-5-4-6-8-15/h4-8,14,16-18H,9,11,13H2,1-3H3/t14-,16+/m0/s1
InChIKeyLAAGOYNKHPPMLX-GOEBONIOSA-N
MW340.52 g/mol
LogP1.70
Rot. Bonds6

About (2S,3R)-5-(benzenesulfonyl)-2-(2-trimethylsilylethynyl)pentane-1,3-diol

(2S,3R)-5-(benzenesulfonyl)-2-(2-trimethylsilylethynyl)pentane-1,3-diol (PubChem CID 11450672) has the molecular formula C16H24O4SSi and a molecular weight of 340.52 g/mol. Its IUPAC name is (2S,3R)-5-(benzenesulfonyl)-2-(2-trimethylsilylethynyl)pentane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-5-(benzenesulfonyl)-2-(2-trimethylsilylethynyl)pentane-1,3-diol
PubChem CID11450672
Molecular FormulaC16H24O4SSi
Molecular Weight340.52 g/mol
Exact Mass340.12
IUPAC Name(2S,3R)-5-(benzenesulfonyl)-2-(2-trimethylsilylethynyl)pentane-1,3-diol
SMILESC[Si](C)(C)C#C[C@@H](CO)[C@H](O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O4SSi/c1-22(2,3)12-10-14(13-17)16(18)9-11-21(19,20)15-7-5-4-6-8-15/h4-8,14,16-18H,9,11,13H2,1-3H3/t14-,16+/m0/s1
InChIKeyLAAGOYNKHPPMLX-GOEBONIOSA-N
XLogP1.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.52
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Benzenesulfonyl)hept-2-yn-4-ol
CID 44326882
(2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol
CID 14704706
(3S)-4-{[Tert-butyl(dimethyl)silyl]oxy}-3-methylbutyl phenyl sulfone
CID 11782846
1-(Phenylsulfinyl)-4-(trimethylsilyl)-3-butyn-2-ol
CID 379023
(1R,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 340334
4-Phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol
CID 10779007
[(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 11004146
(2S,3R)-3-(benzenesulfonyl)-5,5-dimethylhexan-2-ol
CID 11119160
(R)-4-(tert-Butyldimethylsilyloxy)-3-methylbutyl pheny sulfone
CID 11267890
(1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 11567749
1-(Benzenesulfonyl)-3-methylbutan-2-ol
CID 12958391
(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 13174095

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-(benzenesulfonyl)-2-(2-trimethylsilylethynyl)pentane-1,3-diol?
The IUPAC name of (2S,3R)-5-(benzenesulfonyl)-2-(2-trimethylsilylethynyl)pentane-1,3-diol (CID 11450672) is (2S,3R)-5-(benzenesulfonyl)-2-(2-trimethylsilylethynyl)pentane-1,3-diol.
What is the SMILES notation for (2S,3R)-5-(benzenesulfonyl)-2-(2-trimethylsilylethynyl)pentane-1,3-diol?
The canonical SMILES for (2S,3R)-5-(benzenesulfonyl)-2-(2-trimethylsilylethynyl)pentane-1,3-diol is C[Si](C)(C)C#C[C@@H](CO)[C@H](O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3R)-5-(benzenesulfonyl)-2-(2-trimethylsilylethynyl)pentane-1,3-diol?
The InChIKey is LAAGOYNKHPPMLX-GOEBONIOSA-N. The full InChI is InChI=1S/C16H24O4SSi/c1-22(2,3)12-10-14(13-17)16(18)9-11-21(19,20)15-7-5-4-6-8-15/h4-8,14,16-18H,9,11,13H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of (2S,3R)-5-(benzenesulfonyl)-2-(2-trimethylsilylethynyl)pentane-1,3-diol?
(2S,3R)-5-(benzenesulfonyl)-2-(2-trimethylsilylethynyl)pentane-1,3-diol has a molecular weight of 340.52 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-(benzenesulfonyl)-2-(2-trimethylsilylethynyl)pentane-1,3-diol is sourced from PubChem (CID 11450672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).