bis(2,2,3,3,4,4,4-heptafluorobutyl)tin;1-hexoxyhexane

C20H30F14OSn — CID 160777229

IUPACbis(2,2,3,3,4,4,4-heptafluorobutyl)tin;1-hexoxyhexane
SMILESCCCCCCOCCCCCC.FC(F)(F)C(F)(F)C(F)(F)C[Sn]CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H26O.2C4H2F7.Sn/c1-3-5-7-9-11-13-12-10-8-6-4-2;2*1-2(5,6)3(7,8)4(9,10)11;/h3-12H2,1-2H3;2*1H2;
InChIKeySACJPOIFVDAVPJ-UHFFFAOYSA-N
MW671.14 g/mol
LogP9.36
Rot. Bonds16

About bis(2,2,3,3,4,4,4-heptafluorobutyl)tin;1-hexoxyhexane

bis(2,2,3,3,4,4,4-heptafluorobutyl)tin;1-hexoxyhexane (PubChem CID 160777229) has the molecular formula C20H30F14OSn and a molecular weight of 671.14 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,4-heptafluorobutyl)tin;1-hexoxyhexane.

Molecular Properties

Compound Namebis(2,2,3,3,4,4,4-heptafluorobutyl)tin;1-hexoxyhexane
PubChem CID160777229
Molecular FormulaC20H30F14OSn
Molecular Weight671.14 g/mol
Exact Mass672.11
IUPAC Namebis(2,2,3,3,4,4,4-heptafluorobutyl)tin;1-hexoxyhexane
SMILESCCCCCCOCCCCCC.FC(F)(F)C(F)(F)C(F)(F)C[Sn]CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H26O.2C4H2F7.Sn/c1-3-5-7-9-11-13-12-10-8-6-4-2;2*1-2(5,6)3(7,8)4(9,10)11;/h3-12H2,1-2H3;2*1H2;
InChIKeySACJPOIFVDAVPJ-UHFFFAOYSA-N
XLogP9.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.14
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-octoxydodecane
CID 18787826
1-(7,7,8,8,8-pentafluorooctoxy)dodecane
CID 122503667
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-(4,4,4-trifluorobutoxy)heptane
CID 54323453
1-[2-(2-tetradecoxyethoxy)ethoxy]tetradecane
CID 10743953

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,4,4,4-heptafluorobutyl)tin;1-hexoxyhexane?
The IUPAC name of bis(2,2,3,3,4,4,4-heptafluorobutyl)tin;1-hexoxyhexane (CID 160777229) is bis(2,2,3,3,4,4,4-heptafluorobutyl)tin;1-hexoxyhexane.
What is the SMILES notation for bis(2,2,3,3,4,4,4-heptafluorobutyl)tin;1-hexoxyhexane?
The canonical SMILES for bis(2,2,3,3,4,4,4-heptafluorobutyl)tin;1-hexoxyhexane is CCCCCCOCCCCCC.FC(F)(F)C(F)(F)C(F)(F)C[Sn]CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(2,2,3,3,4,4,4-heptafluorobutyl)tin;1-hexoxyhexane?
The InChIKey is SACJPOIFVDAVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O.2C4H2F7.Sn/c1-3-5-7-9-11-13-12-10-8-6-4-2;2*1-2(5,6)3(7,8)4(9,10)11;/h3-12H2,1-2H3;2*1H2;.
What are the key properties of bis(2,2,3,3,4,4,4-heptafluorobutyl)tin;1-hexoxyhexane?
bis(2,2,3,3,4,4,4-heptafluorobutyl)tin;1-hexoxyhexane has a molecular weight of 671.14 g/mol, XLogP of 9.36, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,4,4,4-heptafluorobutyl)tin;1-hexoxyhexane is sourced from PubChem (CID 160777229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).