2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid

C12H5F11O4S — CID 56622537

IUPAC2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5F11O4S/c13-7(9(15,16)10(17,18)11(19,20)12(21,22)23)8(14)27-5-3-1-2-4-6(5)28(24,25)26/h1-4H,(H,24,25,26)
InChIKeyRYAKDEFSJPKMMQ-UHFFFAOYSA-N
MW454.21 g/mol
LogP4.89
Rot. Bonds6

About 2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid

2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid (PubChem CID 56622537) has the molecular formula C12H5F11O4S and a molecular weight of 454.21 g/mol. Its IUPAC name is 2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid
PubChem CID56622537
Molecular FormulaC12H5F11O4S
Molecular Weight454.21 g/mol
Exact Mass453.97
IUPAC Name2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5F11O4S/c13-7(9(15,16)10(17,18)11(19,20)12(21,22)23)8(14)27-5-3-1-2-4-6(5)28(24,25)26/h1-4H,(H,24,25,26)
InChIKeyRYAKDEFSJPKMMQ-UHFFFAOYSA-N
XLogP4.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.21
LogP ≤ 54.89
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'}

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Related Compounds

sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate
CID 175006456
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
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)benzenesulfonic acid
CID 15936168
CID 162322327
CID 162322327
sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate
CID 157297818
2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)terephthalic acid
CID 54240520
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
sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy]benzenesulfonate
CID 90473768
ethyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate
CID 139811471
2-carboxyoxybenzenesulfonic acid
CID 18950115
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
phenyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-4-(phenoxycarbonylamino)phenyl]carbamate
CID 54256665

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid?
The IUPAC name of 2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid (CID 56622537) is 2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid.
What is the SMILES notation for 2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid?
The canonical SMILES for 2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid is O=S(=O)(O)c1ccccc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid?
The InChIKey is RYAKDEFSJPKMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F11O4S/c13-7(9(15,16)10(17,18)11(19,20)12(21,22)23)8(14)27-5-3-1-2-4-6(5)28(24,25)26/h1-4H,(H,24,25,26).
What are the key properties of 2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid?
2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid has a molecular weight of 454.21 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid is sourced from PubChem (CID 56622537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).