(2S,3R)-3-[2-(benzenesulfonyl)ethyl]-5-trimethylsilylpent-4-yne-1,2-diol

C16H24O4SSi — CID 11313820

IUPAC(2S,3R)-3-[2-(benzenesulfonyl)ethyl]-5-trimethylsilylpent-4-yne-1,2-diol
SMILESC[Si](C)(C)C#C[C@@H](CCS(=O)(=O)c1ccccc1)[C@H](O)CO
InChIInChI=1S/C16H24O4SSi/c1-22(2,3)12-10-14(16(18)13-17)9-11-21(19,20)15-7-5-4-6-8-15/h4-8,14,16-18H,9,11,13H2,1-3H3/t14-,16-/m1/s1
InChIKeyWJUCFMVVRBDOHB-GDBMZVCRSA-N
MW340.52 g/mol
LogP1.70
Rot. Bonds6

About (2S,3R)-3-[2-(benzenesulfonyl)ethyl]-5-trimethylsilylpent-4-yne-1,2-diol

(2S,3R)-3-[2-(benzenesulfonyl)ethyl]-5-trimethylsilylpent-4-yne-1,2-diol (PubChem CID 11313820) has the molecular formula C16H24O4SSi and a molecular weight of 340.52 g/mol. Its IUPAC name is (2S,3R)-3-[2-(benzenesulfonyl)ethyl]-5-trimethylsilylpent-4-yne-1,2-diol.

Molecular Properties

Compound Name(2S,3R)-3-[2-(benzenesulfonyl)ethyl]-5-trimethylsilylpent-4-yne-1,2-diol
PubChem CID11313820
Molecular FormulaC16H24O4SSi
Molecular Weight340.52 g/mol
Exact Mass340.12
IUPAC Name(2S,3R)-3-[2-(benzenesulfonyl)ethyl]-5-trimethylsilylpent-4-yne-1,2-diol
SMILESC[Si](C)(C)C#C[C@@H](CCS(=O)(=O)c1ccccc1)[C@H](O)CO
InChIInChI=1S/C16H24O4SSi/c1-22(2,3)12-10-14(16(18)13-17)9-11-21(19,20)15-7-5-4-6-8-15/h4-8,14,16-18H,9,11,13H2,1-3H3/t14-,16-/m1/s1
InChIKeyWJUCFMVVRBDOHB-GDBMZVCRSA-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
1-(Phenylsulfinyl)-4-(trimethylsilyl)-3-butyn-2-ol
CID 379023
(1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 11567749
(2S,3S)-1-(benzenesulfonyl)pentane-2,3-diol
CID 15731033
1-(Benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]but-3-yn-2-ol
CID 21727517
(E)-4-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]-2-methylhept-4-en-6-yn-3-ol
CID 21727518
(1R,2R,3R,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol
CID 44126561
(1S,2S,6R,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 102254194
(1R,2S,6R,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 102323731
[(2S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylsulfanylhexan-2-yl] methanesulfonate
CID 134880530
(E,8S,9R)-6-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldec-4-ene-1,8-diol
CID 134931435

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-(benzenesulfonyl)ethyl]-5-trimethylsilylpent-4-yne-1,2-diol?
The IUPAC name of (2S,3R)-3-[2-(benzenesulfonyl)ethyl]-5-trimethylsilylpent-4-yne-1,2-diol (CID 11313820) is (2S,3R)-3-[2-(benzenesulfonyl)ethyl]-5-trimethylsilylpent-4-yne-1,2-diol.
What is the SMILES notation for (2S,3R)-3-[2-(benzenesulfonyl)ethyl]-5-trimethylsilylpent-4-yne-1,2-diol?
The canonical SMILES for (2S,3R)-3-[2-(benzenesulfonyl)ethyl]-5-trimethylsilylpent-4-yne-1,2-diol is C[Si](C)(C)C#C[C@@H](CCS(=O)(=O)c1ccccc1)[C@H](O)CO.
What is the InChIKey of (2S,3R)-3-[2-(benzenesulfonyl)ethyl]-5-trimethylsilylpent-4-yne-1,2-diol?
The InChIKey is WJUCFMVVRBDOHB-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H24O4SSi/c1-22(2,3)12-10-14(16(18)13-17)9-11-21(19,20)15-7-5-4-6-8-15/h4-8,14,16-18H,9,11,13H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of (2S,3R)-3-[2-(benzenesulfonyl)ethyl]-5-trimethylsilylpent-4-yne-1,2-diol?
(2S,3R)-3-[2-(benzenesulfonyl)ethyl]-5-trimethylsilylpent-4-yne-1,2-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)-3-[2-(benzenesulfonyl)ethyl]-5-trimethylsilylpent-4-yne-1,2-diol is sourced from PubChem (CID 11313820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).