2,6-difluorobenzenesulfonate;diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium

C36H42F2O6S2 — CID 22057262

IUPAC2,6-difluorobenzenesulfonate;diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
SMILESCC(C)(C)Oc1cc(OC(C)(C)C)c([S+](c2ccccc2)c2ccccc2)c(OC(C)(C)C)c1.O=S(=O)([O-])c1c(F)cccc1F
InChIInChI=1S/C30H39O3S.C6H4F2O3S/c1-28(2,3)31-22-20-25(32-29(4,5)6)27(26(21-22)33-30(7,8)9)34(23-16-12-10-13-17-23)24-18-14-11-15-19-24;7-4-2-1-3-5(8)6(4)12(9,10)11/h10-21H,1-9H3;1-3H,(H,9,10,11)/q+1;/p-1
InChIKeyCPEHPDKLVQWMKE-UHFFFAOYSA-M
MW672.86 g/mol
LogP9.18
Rot. Bonds7

About 2,6-difluorobenzenesulfonate;diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium

2,6-difluorobenzenesulfonate;diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium (PubChem CID 22057262) has the molecular formula C36H42F2O6S2 and a molecular weight of 672.86 g/mol. Its IUPAC name is 2,6-difluorobenzenesulfonate;diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium.

Molecular Properties

Compound Name2,6-difluorobenzenesulfonate;diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
PubChem CID22057262
Molecular FormulaC36H42F2O6S2
Molecular Weight672.86 g/mol
Exact Mass672.24
IUPAC Name2,6-difluorobenzenesulfonate;diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
SMILESCC(C)(C)Oc1cc(OC(C)(C)C)c([S+](c2ccccc2)c2ccccc2)c(OC(C)(C)C)c1.O=S(=O)([O-])c1c(F)cccc1F
InChIInChI=1S/C30H39O3S.C6H4F2O3S/c1-28(2,3)31-22-20-25(32-29(4,5)6)27(26(21-22)33-30(7,8)9)34(23-16-12-10-13-17-23)24-18-14-11-15-19-24;7-4-2-1-3-5(8)6(4)12(9,10)11/h10-21H,1-9H3;1-3H,(H,9,10,11)/q+1;/p-1
InChIKeyCPEHPDKLVQWMKE-UHFFFAOYSA-M
XLogP9.18
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.86
LogP ≤ 59.18
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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Related Compounds

Bis[4-(4-fluorophenylsulfonyl)phenyl] ether
CID 20391979
(2-Phenoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 60164890
1-Fluoro-3-propan-2-yloxyphenoxathiine 10,10-dioxide
CID 9948537
2,7-Difluoro-3-propan-2-yloxyphenoxathiine 10,10-dioxide
CID 10639810
2,3-Difluoro-7-propan-2-yloxyphenoxathiine 10,10-dioxide
CID 10663870
3-Fluoro-7-isopropoxyphenoxathiin 10,10-dioxide
CID 10757175
2-Fluoro-3-propan-2-yloxyphenoxathiine 10,10-dioxide
CID 10781106
Tris(4-tert-butoxyphenyl)sulfonium trifluoromethanesulfonate
CID 11814213
[Tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate
CID 15375190
[[4-[(2-Methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 15766607
1,7-Difluoro-3-propan-2-yloxyphenoxathiine 10,10-dioxide
CID 18687702
1-Fluoro-7-isopropoxyphenoxathiin 10,10-dioxide
CID 18687712

Frequently Asked Questions

What is the IUPAC name of 2,6-difluorobenzenesulfonate;diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
The IUPAC name of 2,6-difluorobenzenesulfonate;diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium (CID 22057262) is 2,6-difluorobenzenesulfonate;diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium.
What is the SMILES notation for 2,6-difluorobenzenesulfonate;diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
The canonical SMILES for 2,6-difluorobenzenesulfonate;diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium is CC(C)(C)Oc1cc(OC(C)(C)C)c([S+](c2ccccc2)c2ccccc2)c(OC(C)(C)C)c1.O=S(=O)([O-])c1c(F)cccc1F.
What is the InChIKey of 2,6-difluorobenzenesulfonate;diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
The InChIKey is CPEHPDKLVQWMKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39O3S.C6H4F2O3S/c1-28(2,3)31-22-20-25(32-29(4,5)6)27(26(21-22)33-30(7,8)9)34(23-16-12-10-13-17-23)24-18-14-11-15-19-24;7-4-2-1-3-5(8)6(4)12(9,10)11/h10-21H,1-9H3;1-3H,(H,9,10,11)/q+1;/p-1.
What are the key properties of 2,6-difluorobenzenesulfonate;diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
2,6-difluorobenzenesulfonate;diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium has a molecular weight of 672.86 g/mol, XLogP of 9.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluorobenzenesulfonate;diphenyl-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]sulfanium is sourced from PubChem (CID 22057262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).