3,4-bis(trifluoromethyl)benzenesulfonate;triphenylsulfanium

C26H18F6O3S2 — CID 23084989

IUPAC3,4-bis(trifluoromethyl)benzenesulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)c(C(F)(F)F)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H4F6O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7(10,11)5-2-1-4(18(15,16)17)3-6(5)8(12,13)14/h1-15H;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyLGJTZAZQJZYYJP-UHFFFAOYSA-M
MW556.55 g/mol
LogP7.41
Rot. Bonds4

About 3,4-bis(trifluoromethyl)benzenesulfonate;triphenylsulfanium

3,4-bis(trifluoromethyl)benzenesulfonate;triphenylsulfanium (PubChem CID 23084989) has the molecular formula C26H18F6O3S2 and a molecular weight of 556.55 g/mol. Its IUPAC name is 3,4-bis(trifluoromethyl)benzenesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name3,4-bis(trifluoromethyl)benzenesulfonate;triphenylsulfanium
PubChem CID23084989
Molecular FormulaC26H18F6O3S2
Molecular Weight556.55 g/mol
Exact Mass556.06
IUPAC Name3,4-bis(trifluoromethyl)benzenesulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)c(C(F)(F)F)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H4F6O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7(10,11)5-2-1-4(18(15,16)17)3-6(5)8(12,13)14/h1-15H;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyLGJTZAZQJZYYJP-UHFFFAOYSA-M
XLogP7.41
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.55
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
sulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium
CID 157351843
bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
CID 158271504
bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
CID 87574721
4-(benzenesulfonyl)-2-(trifluoromethyl)aniline
CID 121234890
[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4-bis(trifluoromethyl)benzenesulfonate
CID 22057498
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium
CID 22316195
9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium
CID 157087741
5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonyl chloride
CID 25189329
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(trifluoromethyl)benzenesulfonate;triphenylsulfanium?
The IUPAC name of 3,4-bis(trifluoromethyl)benzenesulfonate;triphenylsulfanium (CID 23084989) is 3,4-bis(trifluoromethyl)benzenesulfonate;triphenylsulfanium.
What is the SMILES notation for 3,4-bis(trifluoromethyl)benzenesulfonate;triphenylsulfanium?
The canonical SMILES for 3,4-bis(trifluoromethyl)benzenesulfonate;triphenylsulfanium is O=S(=O)([O-])c1ccc(C(F)(F)F)c(C(F)(F)F)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3,4-bis(trifluoromethyl)benzenesulfonate;triphenylsulfanium?
The InChIKey is LGJTZAZQJZYYJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C8H4F6O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7(10,11)5-2-1-4(18(15,16)17)3-6(5)8(12,13)14/h1-15H;1-3H,(H,15,16,17)/q+1;/p-1.
What are the key properties of 3,4-bis(trifluoromethyl)benzenesulfonate;triphenylsulfanium?
3,4-bis(trifluoromethyl)benzenesulfonate;triphenylsulfanium has a molecular weight of 556.55 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(trifluoromethyl)benzenesulfonate;triphenylsulfanium is sourced from PubChem (CID 23084989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).