tetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate

C64H80F68O14S4Sn4 — CID 11355426

IUPACtetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate
SMILESCCCC[Sn]CCCC.CCCC[Sn]CCCC.CCCC[Sn]CCCC.CCCC[Sn]CCCC.O.O.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/4C8HF17O3S.8C4H9.2H2O.4Sn/c4*9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;8*1-3-4-2;;;;;;/h4*(H,26,27,28);8*1,3-4H2,2H3;2*1H2;;;;
InChIKeyBWLFVANXKSXUFI-UHFFFAOYSA-N
MW2968.31 g/mol
LogP30.22
Rot. Bonds52

About tetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate

tetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate (PubChem CID 11355426) has the molecular formula C64H80F68O14S4Sn4 and a molecular weight of 2968.31 g/mol. Its IUPAC name is tetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate.

Molecular Properties

Compound Nametetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate
PubChem CID11355426
Molecular FormulaC64H80F68O14S4Sn4
Molecular Weight2968.31 g/mol
Exact Mass2971.94
IUPAC Nametetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate
SMILESCCCC[Sn]CCCC.CCCC[Sn]CCCC.CCCC[Sn]CCCC.CCCC[Sn]CCCC.O.O.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/4C8HF17O3S.8C4H9.2H2O.4Sn/c4*9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;8*1-3-4-2;;;;;;/h4*(H,26,27,28);8*1,3-4H2,2H3;2*1H2;;;;
InChIKeyBWLFVANXKSXUFI-UHFFFAOYSA-N
XLogP30.22
TPSA280.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds52
Heavy Atoms154
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002968.31
LogP ≤ 530.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonic acid
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gallane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
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CID 144756171
sodium perfluoroheptanesulfonate
CID 87558139
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
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1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid;hydrofluoride
CID 174742552
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;hydroiodide
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CID 87168941
CID 87168941
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;ytterbium
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Frequently Asked Questions

What is the IUPAC name of tetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate?
The IUPAC name of tetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate (CID 11355426) is tetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate.
What is the SMILES notation for tetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate?
The canonical SMILES for tetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate is CCCC[Sn]CCCC.CCCC[Sn]CCCC.CCCC[Sn]CCCC.CCCC[Sn]CCCC.O.O.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate?
The InChIKey is BWLFVANXKSXUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8HF17O3S.8C4H9.2H2O.4Sn/c4*9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;8*1-3-4-2;;;;;;/h4*(H,26,27,28);8*1,3-4H2,2H3;2*1H2;;;;.
What are the key properties of tetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate?
tetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate has a molecular weight of 2968.31 g/mol, XLogP of 30.22, 52 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate is sourced from PubChem (CID 11355426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).