5-[3-fluorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonyl fluoride

C16H6F8O6S2 — CID 22467809

IUPAC5-[3-fluorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1cc(-c2ccc(OC(F)=C(F)F)c(S(=O)(=O)F)c2)ccc1OC(F)=C(F)F
InChIInChI=1S/C16H6F8O6S2/c17-13(18)15(21)29-9-3-1-7(5-11(9)31(23,25)26)8-2-4-10(30-16(22)14(19)20)12(6-8)32(24,27)28/h1-6H
InChIKeyNPJNQVNBEFMYMD-UHFFFAOYSA-N
MW510.34 g/mol
LogP5.50
Rot. Bonds7

About 5-[3-fluorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonyl fluoride

5-[3-fluorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonyl fluoride (PubChem CID 22467809) has the molecular formula C16H6F8O6S2 and a molecular weight of 510.34 g/mol. Its IUPAC name is 5-[3-fluorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonyl fluoride.

Molecular Properties

Compound Name5-[3-fluorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonyl fluoride
PubChem CID22467809
Molecular FormulaC16H6F8O6S2
Molecular Weight510.34 g/mol
Exact Mass509.95
IUPAC Name5-[3-fluorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1cc(-c2ccc(OC(F)=C(F)F)c(S(=O)(=O)F)c2)ccc1OC(F)=C(F)F
InChIInChI=1S/C16H6F8O6S2/c17-13(18)15(21)29-9-3-1-7(5-11(9)31(23,25)26)8-2-4-10(30-16(22)14(19)20)12(6-8)32(24,27)28/h1-6H
InChIKeyNPJNQVNBEFMYMD-UHFFFAOYSA-N
XLogP5.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.34
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonyl fluoride?
The IUPAC name of 5-[3-fluorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonyl fluoride (CID 22467809) is 5-[3-fluorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonyl fluoride.
What is the SMILES notation for 5-[3-fluorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonyl fluoride?
The canonical SMILES for 5-[3-fluorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonyl fluoride is O=S(=O)(F)c1cc(-c2ccc(OC(F)=C(F)F)c(S(=O)(=O)F)c2)ccc1OC(F)=C(F)F.
What is the InChIKey of 5-[3-fluorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonyl fluoride?
The InChIKey is NPJNQVNBEFMYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F8O6S2/c17-13(18)15(21)29-9-3-1-7(5-11(9)31(23,25)26)8-2-4-10(30-16(22)14(19)20)12(6-8)32(24,27)28/h1-6H.
What are the key properties of 5-[3-fluorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonyl fluoride?
5-[3-fluorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonyl fluoride has a molecular weight of 510.34 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonyl fluoride is sourced from PubChem (CID 22467809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).