sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-en-1-olate

C14H6F15NaO4S — CID 175105765

IUPACsodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-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)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF15O.C6H6O3S.Na/c9-1(2(10)24)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;7-10(8,9)6-4-2-1-3-5-6;/h24H;1-5H,(H,7,8,9);/q;;+1/p-1
InChIKeyXGLAEYNDIPLKTN-UHFFFAOYSA-M
MW578.23 g/mol
LogP2.13
Rot. Bonds6

About sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-en-1-olate

sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-en-1-olate (PubChem CID 175105765) has the molecular formula C14H6F15NaO4S and a molecular weight of 578.23 g/mol. Its IUPAC name is sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-en-1-olate.

Molecular Properties

Compound Namesodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-en-1-olate
PubChem CID175105765
Molecular FormulaC14H6F15NaO4S
Molecular Weight578.23 g/mol
Exact Mass577.96
IUPAC Namesodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-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)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF15O.C6H6O3S.Na/c9-1(2(10)24)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;7-10(8,9)6-4-2-1-3-5-6;/h24H;1-5H,(H,7,8,9);/q;;+1/p-1
InChIKeyXGLAEYNDIPLKTN-UHFFFAOYSA-M
XLogP2.13
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.23
LogP ≤ 52.13
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;1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-en-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate
CID 157297818
4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzenesulfonic acid
CID 165364616
disodium;benzenesulfonic acid;sulfate
CID 159561788
sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate
CID 175006456
benzenesulfonic acid
CID 87196622
2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid
CID 56622537
benzenesulfonic acid;silane
CID 175365915
benzenesulfonic acid;manganese
CID 87184776
potassium benzenesulfonic acid
CID 19930600
CID 162322327
CID 162322327
sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy]benzenesulfonate
CID 101328611
sodium 4-[(E)-1,1,2,2,3,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-3-enoxy]benzenesulfonate
CID 101328615

Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-en-1-olate?
The IUPAC name of sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-en-1-olate (CID 175105765) is sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-en-1-olate.
What is the SMILES notation for sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-en-1-olate?
The canonical SMILES for sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-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)C(F)(F)C(F)(F)F.
What is the InChIKey of sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-en-1-olate?
The InChIKey is XGLAEYNDIPLKTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8HF15O.C6H6O3S.Na/c9-1(2(10)24)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;7-10(8,9)6-4-2-1-3-5-6;/h24H;1-5H,(H,7,8,9);/q;;+1/p-1.
What are the key properties of sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-en-1-olate?
sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-en-1-olate has a molecular weight of 578.23 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-en-1-olate is sourced from PubChem (CID 175105765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).