sodium 4-[2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonate

C18H4F23NaO4S — CID 53438023

IUPACsodium 4-[2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(F)=C(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C18H5F23O4S.Na/c19-8(45-5-1-3-6(4-2-5)46(42,43)44)7(10(20,15(30,31)32)13(25,26)18(39,40)41)9(14(27,28)29,11(21,22)16(33,34)35)12(23,24)17(36,37)38;/h1-4H,(H,42,43,44);/q;+1/p-1
InChIKeyVFPWQVQGSDBHJW-UHFFFAOYSA-M
MW776.24 g/mol
LogP5.57
Rot. Bonds8

About sodium 4-[2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonate

sodium 4-[2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonate (PubChem CID 53438023) has the molecular formula C18H4F23NaO4S and a molecular weight of 776.24 g/mol. Its IUPAC name is sodium 4-[2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonate
PubChem CID53438023
Molecular FormulaC18H4F23NaO4S
Molecular Weight776.24 g/mol
Exact Mass775.94
IUPAC Namesodium 4-[2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(F)=C(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C18H5F23O4S.Na/c19-8(45-5-1-3-6(4-2-5)46(42,43)44)7(10(20,15(30,31)32)13(25,26)18(39,40)41)9(14(27,28)29,11(21,22)16(33,34)35)12(23,24)17(36,37)38;/h1-4H,(H,42,43,44);/q;+1/p-1
InChIKeyVFPWQVQGSDBHJW-UHFFFAOYSA-M
XLogP5.57
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.24
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonate?
The IUPAC name of sodium 4-[2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonate (CID 53438023) is sodium 4-[2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonate.
What is the SMILES notation for sodium 4-[2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonate?
The canonical SMILES for sodium 4-[2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonate is O=S(=O)([O-])c1ccc(OC(F)=C(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 4-[2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonate?
The InChIKey is VFPWQVQGSDBHJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H5F23O4S.Na/c19-8(45-5-1-3-6(4-2-5)46(42,43)44)7(10(20,15(30,31)32)13(25,26)18(39,40)41)9(14(27,28)29,11(21,22)16(33,34)35)12(23,24)17(36,37)38;/h1-4H,(H,42,43,44);/q;+1/p-1.
What are the key properties of sodium 4-[2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonate?
sodium 4-[2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonate has a molecular weight of 776.24 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonate is sourced from PubChem (CID 53438023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).