[4-fluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl] methanesulfonate

C14H27FO3SSi — CID 102245943

IUPAC[4-fluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl] methanesulfonate
SMILESCC(C)[Si](C(=C=CF)COS(C)(=O)=O)(C(C)C)C(C)C
InChIInChI=1S/C14H27FO3SSi/c1-11(2)20(12(3)4,13(5)6)14(8-9-15)10-18-19(7,16)17/h9,11-13H,10H2,1-7H3
InChIKeyTWVZDMCNWDGMKJ-UHFFFAOYSA-N
MW322.52 g/mol
LogP4.19
Rot. Bonds7

About [4-fluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl] methanesulfonate

[4-fluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl] methanesulfonate (PubChem CID 102245943) has the molecular formula C14H27FO3SSi and a molecular weight of 322.52 g/mol. Its IUPAC name is [4-fluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl] methanesulfonate.

Molecular Properties

Compound Name[4-fluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl] methanesulfonate
PubChem CID102245943
Molecular FormulaC14H27FO3SSi
Molecular Weight322.52 g/mol
Exact Mass322.14
IUPAC Name[4-fluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl] methanesulfonate
SMILESCC(C)[Si](C(=C=CF)COS(C)(=O)=O)(C(C)C)C(C)C
InChIInChI=1S/C14H27FO3SSi/c1-11(2)20(12(3)4,13(5)6)14(8-9-15)10-18-19(7,16)17/h9,11-13H,10H2,1-7H3
InChIKeyTWVZDMCNWDGMKJ-UHFFFAOYSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl] methanesulfonate?
The IUPAC name of [4-fluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl] methanesulfonate (CID 102245943) is [4-fluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl] methanesulfonate.
What is the SMILES notation for [4-fluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl] methanesulfonate?
The canonical SMILES for [4-fluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl] methanesulfonate is CC(C)[Si](C(=C=CF)COS(C)(=O)=O)(C(C)C)C(C)C.
What is the InChIKey of [4-fluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl] methanesulfonate?
The InChIKey is TWVZDMCNWDGMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO3SSi/c1-11(2)20(12(3)4,13(5)6)14(8-9-15)10-18-19(7,16)17/h9,11-13H,10H2,1-7H3.
What are the key properties of [4-fluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl] methanesulfonate?
[4-fluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl] methanesulfonate has a molecular weight of 322.52 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl] methanesulfonate is sourced from PubChem (CID 102245943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).