1-(benzenesulfonyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene;1,4-bis(benzenesulfonyl)-2,3,5,6-tetrafluorobenzene;1,4-bis(ethylsulfonyl)-2,3,5,6-tetrafluorobenzene;1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene

C61H39F19O16S7 — CID 159217409

IUPAC1-(benzenesulfonyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene;1,4-bis(benzenesulfonyl)-2,3,5,6-tetrafluorobenzene;1,4-bis(ethylsulfonyl)-2,3,5,6-tetrafluorobenzene;1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene
SMILESCCS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CC)c(F)c1F.COc1ccc(S(=O)(=O)c2c(F)c(F)c(S(=O)(=O)c3ccc(OC)cc3)c(F)c2F)cc1.O=S(=O)(c1ccccc1)c1c(F)c(F)c(C(F)(F)F)c(F)c1F.O=S(=O)(c1ccccc1)c1c(F)c(F)c(S(=O)(=O)c2ccccc2)c(F)c1F
InChIInChI=1S/C20H14F4O6S2.C18H10F4O4S2.C13H5F7O2S.C10H10F4O4S2/c1-29-11-3-7-13(8-4-11)31(25,26)19-15(21)17(23)20(18(24)16(19)22)32(27,28)14-9-5-12(30-2)6-10-14;19-13-15(21)18(28(25,26)12-9-5-2-6-10-12)16(22)14(20)17(13)27(23,24)11-7-3-1-4-8-11;14-8-7(13(18,19)20)9(15)11(17)12(10(8)16)23(21,22)6-4-2-1-3-5-6;1-3-19(15,16)9-5(11)7(13)10(8(14)6(9)12)20(17,18)4-2/h3-10H,1-2H3;1-10H;1-5H;3-4H2,1-2H3
InChIKeyKRGBWBUNRAQNBU-UHFFFAOYSA-N
MW1613.40 g/mol
LogP13.76
Rot. Bonds16

About 1-(benzenesulfonyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene;1,4-bis(benzenesulfonyl)-2,3,5,6-tetrafluorobenzene;1,4-bis(ethylsulfonyl)-2,3,5,6-tetrafluorobenzene;1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene

1-(benzenesulfonyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene;1,4-bis(benzenesulfonyl)-2,3,5,6-tetrafluorobenzene;1,4-bis(ethylsulfonyl)-2,3,5,6-tetrafluorobenzene;1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene (PubChem CID 159217409) has the molecular formula C61H39F19O16S7 and a molecular weight of 1613.40 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene;1,4-bis(benzenesulfonyl)-2,3,5,6-tetrafluorobenzene;1,4-bis(ethylsulfonyl)-2,3,5,6-tetrafluorobenzene;1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene;1,4-bis(benzenesulfonyl)-2,3,5,6-tetrafluorobenzene;1,4-bis(ethylsulfonyl)-2,3,5,6-tetrafluorobenzene;1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene
PubChem CID159217409
Molecular FormulaC61H39F19O16S7
Molecular Weight1613.40 g/mol
Exact Mass1612.00
IUPAC Name1-(benzenesulfonyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene;1,4-bis(benzenesulfonyl)-2,3,5,6-tetrafluorobenzene;1,4-bis(ethylsulfonyl)-2,3,5,6-tetrafluorobenzene;1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene
SMILESCCS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CC)c(F)c1F.COc1ccc(S(=O)(=O)c2c(F)c(F)c(S(=O)(=O)c3ccc(OC)cc3)c(F)c2F)cc1.O=S(=O)(c1ccccc1)c1c(F)c(F)c(C(F)(F)F)c(F)c1F.O=S(=O)(c1ccccc1)c1c(F)c(F)c(S(=O)(=O)c2ccccc2)c(F)c1F
InChIInChI=1S/C20H14F4O6S2.C18H10F4O4S2.C13H5F7O2S.C10H10F4O4S2/c1-29-11-3-7-13(8-4-11)31(25,26)19-15(21)17(23)20(18(24)16(19)22)32(27,28)14-9-5-12(30-2)6-10-14;19-13-15(21)18(28(25,26)12-9-5-2-6-10-12)16(22)14(20)17(13)27(23,24)11-7-3-1-4-8-11;14-8-7(13(18,19)20)9(15)11(17)12(10(8)16)23(21,22)6-4-2-1-3-5-6;1-3-19(15,16)9-5(11)7(13)10(8(14)6(9)12)20(17,18)4-2/h3-10H,1-2H3;1-10H;1-5H;3-4H2,1-2H3
InChIKeyKRGBWBUNRAQNBU-UHFFFAOYSA-N
XLogP13.76
TPSA257.44 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001613.40
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-(benzenesulfonyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene;1,4-bis(benzenesulfonyl)-2,3,5,6-tetrafluorobenzene;1,4-bis(ethylsulfonyl)-2,3,5,6-tetrafluorobenzene;1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene with MolForge

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Related Compounds

[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863624
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863642
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21863671
[4-[4-[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;tris(trifluoromethanesulfonate)
CID 21964680
[4-[4-[4-[4-Bis(2,4-dimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4-dimethylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21964743
[4-[4-[4-[4-Bis(2,4,6-trimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4,6-trimethylphenyl)sulfanium;tris(trifluoromethanesulfonate)
CID 21964928
[4-[4-[4-[4-Bis(2,4,6-trimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4,6-trimethylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21964932
[4-[4-[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21965037
[4-[4-[4-[4-Bis(2,4-dimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4-dimethylphenyl)sulfanium;tris(trifluoromethanesulfonate)
CID 21965085
[4-[(2-Methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22057146
(4-Methoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22057196
(4-Methoxyphenyl)-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate
CID 22057316

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene;1,4-bis(benzenesulfonyl)-2,3,5,6-tetrafluorobenzene;1,4-bis(ethylsulfonyl)-2,3,5,6-tetrafluorobenzene;1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene?
The IUPAC name of 1-(benzenesulfonyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene;1,4-bis(benzenesulfonyl)-2,3,5,6-tetrafluorobenzene;1,4-bis(ethylsulfonyl)-2,3,5,6-tetrafluorobenzene;1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene (CID 159217409) is 1-(benzenesulfonyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene;1,4-bis(benzenesulfonyl)-2,3,5,6-tetrafluorobenzene;1,4-bis(ethylsulfonyl)-2,3,5,6-tetrafluorobenzene;1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene.
What is the SMILES notation for 1-(benzenesulfonyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene;1,4-bis(benzenesulfonyl)-2,3,5,6-tetrafluorobenzene;1,4-bis(ethylsulfonyl)-2,3,5,6-tetrafluorobenzene;1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene?
The canonical SMILES for 1-(benzenesulfonyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene;1,4-bis(benzenesulfonyl)-2,3,5,6-tetrafluorobenzene;1,4-bis(ethylsulfonyl)-2,3,5,6-tetrafluorobenzene;1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene is CCS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CC)c(F)c1F.COc1ccc(S(=O)(=O)c2c(F)c(F)c(S(=O)(=O)c3ccc(OC)cc3)c(F)c2F)cc1.O=S(=O)(c1ccccc1)c1c(F)c(F)c(C(F)(F)F)c(F)c1F.O=S(=O)(c1ccccc1)c1c(F)c(F)c(S(=O)(=O)c2ccccc2)c(F)c1F.
What is the InChIKey of 1-(benzenesulfonyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene;1,4-bis(benzenesulfonyl)-2,3,5,6-tetrafluorobenzene;1,4-bis(ethylsulfonyl)-2,3,5,6-tetrafluorobenzene;1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene?
The InChIKey is KRGBWBUNRAQNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4O6S2.C18H10F4O4S2.C13H5F7O2S.C10H10F4O4S2/c1-29-11-3-7-13(8-4-11)31(25,26)19-15(21)17(23)20(18(24)16(19)22)32(27,28)14-9-5-12(30-2)6-10-14;19-13-15(21)18(28(25,26)12-9-5-2-6-10-12)16(22)14(20)17(13)27(23,24)11-7-3-1-4-8-11;14-8-7(13(18,19)20)9(15)11(17)12(10(8)16)23(21,22)6-4-2-1-3-5-6;1-3-19(15,16)9-5(11)7(13)10(8(14)6(9)12)20(17,18)4-2/h3-10H,1-2H3;1-10H;1-5H;3-4H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene;1,4-bis(benzenesulfonyl)-2,3,5,6-tetrafluorobenzene;1,4-bis(ethylsulfonyl)-2,3,5,6-tetrafluorobenzene;1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene?
1-(benzenesulfonyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene;1,4-bis(benzenesulfonyl)-2,3,5,6-tetrafluorobenzene;1,4-bis(ethylsulfonyl)-2,3,5,6-tetrafluorobenzene;1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene has a molecular weight of 1613.40 g/mol, XLogP of 13.76, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene;1,4-bis(benzenesulfonyl)-2,3,5,6-tetrafluorobenzene;1,4-bis(ethylsulfonyl)-2,3,5,6-tetrafluorobenzene;1,2,4,5-tetrafluoro-3,6-bis[(4-methoxyphenyl)sulfonyl]benzene is sourced from PubChem (CID 159217409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).