[5-[4-(2,2-difluoroethenyl)-3-fluorosulfonylphenyl]-2-(1-fluoroethenoxy)phenyl]sulfanyloxy hypofluorite

C16H9F5O5S2 — CID 18739182

IUPAC[5-[4-(2,2-difluoroethenyl)-3-fluorosulfonylphenyl]-2-(1-fluoroethenoxy)phenyl]sulfanyloxy hypofluorite
SMILESC=C(F)Oc1ccc(-c2ccc(C=C(F)F)c(S(=O)(=O)F)c2)cc1SOOF
InChIInChI=1S/C16H9F5O5S2/c1-9(17)24-13-5-4-10(6-14(13)27-26-25-20)11-2-3-12(8-16(18)19)15(7-11)28(21,22)23/h2-8H,1H2
InChIKeyDVJTXTPZQPJXGU-UHFFFAOYSA-N
MW440.37 g/mol
LogP5.91
Rot. Bonds8

About [5-[4-(2,2-difluoroethenyl)-3-fluorosulfonylphenyl]-2-(1-fluoroethenoxy)phenyl]sulfanyloxy hypofluorite

[5-[4-(2,2-difluoroethenyl)-3-fluorosulfonylphenyl]-2-(1-fluoroethenoxy)phenyl]sulfanyloxy hypofluorite (PubChem CID 18739182) has the molecular formula C16H9F5O5S2 and a molecular weight of 440.37 g/mol. Its IUPAC name is [5-[4-(2,2-difluoroethenyl)-3-fluorosulfonylphenyl]-2-(1-fluoroethenoxy)phenyl]sulfanyloxy hypofluorite.

Molecular Properties

Compound Name[5-[4-(2,2-difluoroethenyl)-3-fluorosulfonylphenyl]-2-(1-fluoroethenoxy)phenyl]sulfanyloxy hypofluorite
PubChem CID18739182
Molecular FormulaC16H9F5O5S2
Molecular Weight440.37 g/mol
Exact Mass439.98
IUPAC Name[5-[4-(2,2-difluoroethenyl)-3-fluorosulfonylphenyl]-2-(1-fluoroethenoxy)phenyl]sulfanyloxy hypofluorite
SMILESC=C(F)Oc1ccc(-c2ccc(C=C(F)F)c(S(=O)(=O)F)c2)cc1SOOF
InChIInChI=1S/C16H9F5O5S2/c1-9(17)24-13-5-4-10(6-14(13)27-26-25-20)11-2-3-12(8-16(18)19)15(7-11)28(21,22)23/h2-8H,1H2
InChIKeyDVJTXTPZQPJXGU-UHFFFAOYSA-N
XLogP5.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-Methoxyphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10624617
2-(2-Bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-chlorosulfonylphenyl]benzenesulfonyl chloride
CID 22467805
5-[3-Fluorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]-2-(1,2,2-trifluoroethenoxy)benzenesulfonyl fluoride
CID 22467809
2-(2-Bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-fluorosulfonylphenyl]benzenesulfonyl fluoride
CID 22467810
2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoronon-1-enoxy)naphthalene-1-sulfonic acid
CID 56631970
2-(Trifluoromethoxy)-3-[2-(trifluoromethoxy)phenyl]benzenesulfonyl chloride
CID 56993494
2-(difluoromethoxy)-3-[4-(difluoromethoxy)phenyl]-N-(oxomethylidene)benzenesulfonamide
CID 57297883
5-[4-(1,2,2,3,3,4-Hexafluoro-4-methylcyclobutyl)oxyphenyl]-2-methoxybenzenesulfonic acid
CID 58435904
5-[1,1,1,3,3,3-Hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
CID 58435905
2-[4-(Trifluoromethoxy)phenyl]benzenesulfonyl chloride
CID 58838252
5-[1,1,1,3,3,3-Hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
CID 58868342
5-[4-(1,2,2,3,3,4-Hexafluoro-4-methylcyclobutyl)oxy-3-(trioxidanylsulfanyl)phenyl]-2-methoxybenzenesulfonic acid
CID 58868343

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2,2-difluoroethenyl)-3-fluorosulfonylphenyl]-2-(1-fluoroethenoxy)phenyl]sulfanyloxy hypofluorite?
The IUPAC name of [5-[4-(2,2-difluoroethenyl)-3-fluorosulfonylphenyl]-2-(1-fluoroethenoxy)phenyl]sulfanyloxy hypofluorite (CID 18739182) is [5-[4-(2,2-difluoroethenyl)-3-fluorosulfonylphenyl]-2-(1-fluoroethenoxy)phenyl]sulfanyloxy hypofluorite.
What is the SMILES notation for [5-[4-(2,2-difluoroethenyl)-3-fluorosulfonylphenyl]-2-(1-fluoroethenoxy)phenyl]sulfanyloxy hypofluorite?
The canonical SMILES for [5-[4-(2,2-difluoroethenyl)-3-fluorosulfonylphenyl]-2-(1-fluoroethenoxy)phenyl]sulfanyloxy hypofluorite is C=C(F)Oc1ccc(-c2ccc(C=C(F)F)c(S(=O)(=O)F)c2)cc1SOOF.
What is the InChIKey of [5-[4-(2,2-difluoroethenyl)-3-fluorosulfonylphenyl]-2-(1-fluoroethenoxy)phenyl]sulfanyloxy hypofluorite?
The InChIKey is DVJTXTPZQPJXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F5O5S2/c1-9(17)24-13-5-4-10(6-14(13)27-26-25-20)11-2-3-12(8-16(18)19)15(7-11)28(21,22)23/h2-8H,1H2.
What are the key properties of [5-[4-(2,2-difluoroethenyl)-3-fluorosulfonylphenyl]-2-(1-fluoroethenoxy)phenyl]sulfanyloxy hypofluorite?
[5-[4-(2,2-difluoroethenyl)-3-fluorosulfonylphenyl]-2-(1-fluoroethenoxy)phenyl]sulfanyloxy hypofluorite has a molecular weight of 440.37 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2,2-difluoroethenyl)-3-fluorosulfonylphenyl]-2-(1-fluoroethenoxy)phenyl]sulfanyloxy hypofluorite is sourced from PubChem (CID 18739182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).