4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonyl chloride

C12H4ClF11O3S — CID 3017140

IUPAC4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H4ClF11O3S/c13-28(25,26)6-3-1-5(2-4-6)27-8(15)7(14)9(16,17)10(18,19)11(20,21)12(22,23)24/h1-4H
InChIKeyJHPOMBWYTNUPKL-UHFFFAOYSA-N
MW472.66 g/mol
LogP5.57
Rot. Bonds6

About 4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonyl chloride

4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonyl chloride (PubChem CID 3017140) has the molecular formula C12H4ClF11O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is 4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonyl chloride
PubChem CID3017140
Molecular FormulaC12H4ClF11O3S
Molecular Weight472.66 g/mol
Exact Mass471.94
IUPAC Name4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H4ClF11O3S/c13-28(25,26)6-3-1-5(2-4-6)27-8(15)7(14)9(16,17)10(18,19)11(20,21)12(22,23)24/h1-4H
InChIKeyJHPOMBWYTNUPKL-UHFFFAOYSA-N
XLogP5.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 55.57
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonyl chloride?
The IUPAC name of 4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonyl chloride (CID 3017140) is 4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonyl chloride.
What is the SMILES notation for 4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonyl chloride?
The canonical SMILES for 4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonyl chloride?
The InChIKey is JHPOMBWYTNUPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4ClF11O3S/c13-28(25,26)6-3-1-5(2-4-6)27-8(15)7(14)9(16,17)10(18,19)11(20,21)12(22,23)24/h1-4H.
What are the key properties of 4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonyl chloride?
4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonyl chloride has a molecular weight of 472.66 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonyl chloride is sourced from PubChem (CID 3017140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).