sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate

C12H6F11NaO4S — CID 157297818

IUPACsodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate
SMILESO=S(=O)(O)c1ccccc1.[Na+].[O-]C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6HF11O.C6H6O3S.Na/c7-1(2(8)18)3(9,10)4(11,12)5(13,14)6(15,16)17;7-10(8,9)6-4-2-1-3-5-6;/h18H;1-5H,(H,7,8,9);/q;;+1/p-1
InChIKeyBBNVAYPKGREKFR-UHFFFAOYSA-M
MW478.21 g/mol
LogP0.86
Rot. Bonds4

About sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate

sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate (PubChem CID 157297818) has the molecular formula C12H6F11NaO4S and a molecular weight of 478.21 g/mol. Its IUPAC name is sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate.

Molecular Properties

Compound Namesodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate
PubChem CID157297818
Molecular FormulaC12H6F11NaO4S
Molecular Weight478.21 g/mol
Exact Mass477.97
IUPAC Namesodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate
SMILESO=S(=O)(O)c1ccccc1.[Na+].[O-]C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6HF11O.C6H6O3S.Na/c7-1(2(8)18)3(9,10)4(11,12)5(13,14)6(15,16)17;7-10(8,9)6-4-2-1-3-5-6;/h18H;1-5H,(H,7,8,9);/q;;+1/p-1
InChIKeyBBNVAYPKGREKFR-UHFFFAOYSA-M
XLogP0.86
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.21
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate with MolForge

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Launch Full Analysis

Related Compounds

4-Fluorobenzenesulfonic acid
CID 46886
2-Fluorobenzene-1-sulfonic acid
CID 21954703
2,2,2-Trifluoroethyl benzenesulfonate
CID 296341
2,4-Difluoro-benzenesulfonic acid
CID 15514816
3,4-Difluoro-benzenesulfonic acid
CID 16386456
Trifluoromethyl benzenesulfonate
CID 53429910
Perfluoropropyl benzenesulfonate
CID 87624289
Trifluoromethyl 4-fluorobenzenesulfonate
CID 123131841
Perfluorononoxy benzene sulfonate
CID 140344040
Perfluorononenoxy benzene sulfonate
CID 159323754
Benzenesulfonic acid difluoromethyl ester
CID 14364097
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-fluorobenzenesulfonate
CID 15066301

Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate?
The IUPAC name of sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate (CID 157297818) is sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate.
What is the SMILES notation for sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate?
The canonical SMILES for sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate is O=S(=O)(O)c1ccccc1.[Na+].[O-]C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate?
The InChIKey is BBNVAYPKGREKFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6HF11O.C6H6O3S.Na/c7-1(2(8)18)3(9,10)4(11,12)5(13,14)6(15,16)17;7-10(8,9)6-4-2-1-3-5-6;/h18H;1-5H,(H,7,8,9);/q;;+1/p-1.
What are the key properties of sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate?
sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate has a molecular weight of 478.21 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate is sourced from PubChem (CID 157297818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).