tris(1,1,2,2,3,3,4-heptafluorobutyl)-methoxystannane

C13H9F21OSn — CID 87370904

IUPACtris(1,1,2,2,3,3,4-heptafluorobutyl)-methoxystannane
SMILESCO[Sn](C(F)(F)C(F)(F)C(F)(F)CF)(C(F)(F)C(F)(F)C(F)(F)CF)C(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/3C4H2F7.CH3O.Sn/c3*5-1-3(8,9)4(10,11)2(6)7;1-2;/h3*1H2;1H3;/q;;;-1;+1
InChIKeyWEPSWZYSMXJIFR-UHFFFAOYSA-N
MW698.88 g/mol
LogP6.82
Rot. Bonds13

About tris(1,1,2,2,3,3,4-heptafluorobutyl)-methoxystannane

tris(1,1,2,2,3,3,4-heptafluorobutyl)-methoxystannane (PubChem CID 87370904) has the molecular formula C13H9F21OSn and a molecular weight of 698.88 g/mol. Its IUPAC name is tris(1,1,2,2,3,3,4-heptafluorobutyl)-methoxystannane.

Molecular Properties

Compound Nametris(1,1,2,2,3,3,4-heptafluorobutyl)-methoxystannane
PubChem CID87370904
Molecular FormulaC13H9F21OSn
Molecular Weight698.88 g/mol
Exact Mass699.93
IUPAC Nametris(1,1,2,2,3,3,4-heptafluorobutyl)-methoxystannane
SMILESCO[Sn](C(F)(F)C(F)(F)C(F)(F)CF)(C(F)(F)C(F)(F)C(F)(F)CF)C(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/3C4H2F7.CH3O.Sn/c3*5-1-3(8,9)4(10,11)2(6)7;1-2;/h3*1H2;1H3;/q;;;-1;+1
InChIKeyWEPSWZYSMXJIFR-UHFFFAOYSA-N
XLogP6.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.88
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(1,1,2,2,3,3,4-heptafluorobutyl)-methoxystannane?
The IUPAC name of tris(1,1,2,2,3,3,4-heptafluorobutyl)-methoxystannane (CID 87370904) is tris(1,1,2,2,3,3,4-heptafluorobutyl)-methoxystannane.
What is the SMILES notation for tris(1,1,2,2,3,3,4-heptafluorobutyl)-methoxystannane?
The canonical SMILES for tris(1,1,2,2,3,3,4-heptafluorobutyl)-methoxystannane is CO[Sn](C(F)(F)C(F)(F)C(F)(F)CF)(C(F)(F)C(F)(F)C(F)(F)CF)C(F)(F)C(F)(F)C(F)(F)CF.
What is the InChIKey of tris(1,1,2,2,3,3,4-heptafluorobutyl)-methoxystannane?
The InChIKey is WEPSWZYSMXJIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H2F7.CH3O.Sn/c3*5-1-3(8,9)4(10,11)2(6)7;1-2;/h3*1H2;1H3;/q;;;-1;+1.
What are the key properties of tris(1,1,2,2,3,3,4-heptafluorobutyl)-methoxystannane?
tris(1,1,2,2,3,3,4-heptafluorobutyl)-methoxystannane has a molecular weight of 698.88 g/mol, XLogP of 6.82, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1,2,2,3,3,4-heptafluorobutyl)-methoxystannane is sourced from PubChem (CID 87370904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).