2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

C34H32F6O6S2 — CID 22057329

IUPAC2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc(OCC(=O)OC(C)(C)C)cc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C26H29O3S.C8H4F6O3S/c1-19-16-21(28-18-24(27)29-26(3,4)5)17-20(2)25(19)30(22-12-8-6-9-13-22)23-14-10-7-11-15-23;9-7(10,11)4-1-2-6(18(15,16)17)5(3-4)8(12,13)14/h6-17H,18H2,1-5H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyGBPQVFMSSFVDCW-UHFFFAOYSA-M
MW714.75 g/mol
LogP8.75
Rot. Bonds7

About 2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 22057329) has the molecular formula C34H32F6O6S2 and a molecular weight of 714.75 g/mol. Its IUPAC name is 2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID22057329
Molecular FormulaC34H32F6O6S2
Molecular Weight714.75 g/mol
Exact Mass714.15
IUPAC Name2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc(OCC(=O)OC(C)(C)C)cc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C26H29O3S.C8H4F6O3S/c1-19-16-21(28-18-24(27)29-26(3,4)5)17-20(2)25(19)30(22-12-8-6-9-13-22)23-14-10-7-11-15-23;9-7(10,11)4-1-2-6(18(15,16)17)5(3-4)8(12,13)14/h6-17H,18H2,1-5H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyGBPQVFMSSFVDCW-UHFFFAOYSA-M
XLogP8.75
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.75
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of 2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 22057329) is 2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for 2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for 2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is Cc1cc(OCC(=O)OC(C)(C)C)cc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is GBPQVFMSSFVDCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29O3S.C8H4F6O3S/c1-19-16-21(28-18-24(27)29-26(3,4)5)17-20(2)25(19)30(22-12-8-6-9-13-22)23-14-10-7-11-15-23;9-7(10,11)4-1-2-6(18(15,16)17)5(3-4)8(12,13)14/h6-17H,18H2,1-5H3;1-3H,(H,15,16,17)/q+1;/p-1.
What are the key properties of 2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 714.75 g/mol, XLogP of 8.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 22057329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).