1-trimethylsilylprop-2-ynyl hydrogen sulfate

C6H12O4SSi — CID 155670240

IUPAC1-trimethylsilylprop-2-ynyl hydrogen sulfate
SMILESC#CC(OS(=O)(=O)O)[Si](C)(C)C
InChIInChI=1S/C6H12O4SSi/c1-5-6(12(2,3)4)10-11(7,8)9/h1,6H,2-4H3,(H,7,8,9)
InChIKeyIITSGTYWWHCKBO-UHFFFAOYSA-N
MW208.31 g/mol
LogP0.69
Rot. Bonds3

About 1-trimethylsilylprop-2-ynyl hydrogen sulfate

1-trimethylsilylprop-2-ynyl hydrogen sulfate (PubChem CID 155670240) has the molecular formula C6H12O4SSi and a molecular weight of 208.31 g/mol. Its IUPAC name is 1-trimethylsilylprop-2-ynyl hydrogen sulfate.

Molecular Properties

Compound Name1-trimethylsilylprop-2-ynyl hydrogen sulfate
PubChem CID155670240
Molecular FormulaC6H12O4SSi
Molecular Weight208.31 g/mol
Exact Mass208.02
IUPAC Name1-trimethylsilylprop-2-ynyl hydrogen sulfate
SMILESC#CC(OS(=O)(=O)O)[Si](C)(C)C
InChIInChI=1S/C6H12O4SSi/c1-5-6(12(2,3)4)10-11(7,8)9/h1,6H,2-4H3,(H,7,8,9)
InChIKeyIITSGTYWWHCKBO-UHFFFAOYSA-N
XLogP0.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,2-trisulfooxyethyl hydrogen sulfate
CID 118687560
propan-2-yl hydrogen sulfate;zirconium
CID 175368295
1-trimethylsilylhexyl hydrogen sulfate
CID 19927062
1-sulfooxypropane-1-sulfonic acid
CID 87984449
1-chloropropyl hydrogen sulfate
CID 21327629
[hydroxy(methoxy)methyl] hydrogen sulfate
CID 88715714
3-methylbutan-2-yl hydrogen sulfate
CID 87155723
trimethylsilylmethanedisulfonic acid
CID 174559999
1-azido-1-(1-trimethylsilylprop-2-ynoxy)propan-2-ol
CID 175427651
but-3-yn-2-yl methanesulfonate
CID 5461178
[(2R)-but-3-yn-2-yl] methanesulfonate
CID 11105518
pent-1-en-3-yl hydrogen sulfate
CID 87155299

Frequently Asked Questions

What is the IUPAC name of 1-trimethylsilylprop-2-ynyl hydrogen sulfate?
The IUPAC name of 1-trimethylsilylprop-2-ynyl hydrogen sulfate (CID 155670240) is 1-trimethylsilylprop-2-ynyl hydrogen sulfate.
What is the SMILES notation for 1-trimethylsilylprop-2-ynyl hydrogen sulfate?
The canonical SMILES for 1-trimethylsilylprop-2-ynyl hydrogen sulfate is C#CC(OS(=O)(=O)O)[Si](C)(C)C.
What is the InChIKey of 1-trimethylsilylprop-2-ynyl hydrogen sulfate?
The InChIKey is IITSGTYWWHCKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4SSi/c1-5-6(12(2,3)4)10-11(7,8)9/h1,6H,2-4H3,(H,7,8,9).
What are the key properties of 1-trimethylsilylprop-2-ynyl hydrogen sulfate?
1-trimethylsilylprop-2-ynyl hydrogen sulfate has a molecular weight of 208.31 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-trimethylsilylprop-2-ynyl hydrogen sulfate is sourced from PubChem (CID 155670240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).