2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

C30H28F2O6S2 — CID 22057299

IUPAC2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccc(F)cc1F
InChIInChI=1S/C24H25O3S.C6H4F2O3S/c1-24(2,3)27-23(25)18-26-19-14-16-22(17-15-19)28(20-10-6-4-7-11-20)21-12-8-5-9-13-21;7-4-1-2-6(5(8)3-4)12(9,10)11/h4-17H,18H2,1-3H3;1-3H,(H,9,10,11)/q+1;/p-1
InChIKeyBAUZFWSEPPIHTN-UHFFFAOYSA-M
MW586.68 g/mol
LogP6.37
Rot. Bonds7

About 2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 22057299) has the molecular formula C30H28F2O6S2 and a molecular weight of 586.68 g/mol. Its IUPAC name is 2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID22057299
Molecular FormulaC30H28F2O6S2
Molecular Weight586.68 g/mol
Exact Mass586.13
IUPAC Name2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccc(F)cc1F
InChIInChI=1S/C24H25O3S.C6H4F2O3S/c1-24(2,3)27-23(25)18-26-19-14-16-22(17-15-19)28(20-10-6-4-7-11-20)21-12-8-5-9-13-21;7-4-1-2-6(5(8)3-4)12(9,10)11/h4-17H,18H2,1-3H3;1-3H,(H,9,10,11)/q+1;/p-1
InChIKeyBAUZFWSEPPIHTN-UHFFFAOYSA-M
XLogP6.37
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 56.37
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'}

Analyze 2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate
CID 22057372
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,2,2-trifluoroethanesulfonate
CID 18945801
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901802
[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4-bis(trifluoromethyl)benzenesulfonate
CID 22057498
diphenyl-(4-phenylsulfanylphenyl)sulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-phenoxyphenyl)-diphenylsulfanium
CID 160777188
[2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,6-difluorobenzenesulfonate
CID 22057300
benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium
CID 22290344
benzenesulfonate;bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
CID 22290238
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-methylbenzenesulfonate
CID 22901787
(3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22901762
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;2,5-dimethylbenzenesulfonate
CID 22290262

Frequently Asked Questions

What is the IUPAC name of 2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of 2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 22057299) is 2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for 2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for 2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is CC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is BAUZFWSEPPIHTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25O3S.C6H4F2O3S/c1-24(2,3)27-23(25)18-26-19-14-16-22(17-15-19)28(20-10-6-4-7-11-20)21-12-8-5-9-13-21;7-4-1-2-6(5(8)3-4)12(9,10)11/h4-17H,18H2,1-3H3;1-3H,(H,9,10,11)/q+1;/p-1.
What are the key properties of 2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 586.68 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 22057299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).