1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate

C24H24F2O5S2 — CID 154594394

IUPAC1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C24H24F2O5S2/c1-23(2,3)31-19-11-15-22(16-12-19)32(20-7-5-4-6-8-20)21-13-9-18(10-14-21)30-17-24(25,26)33(27,28)29/h4-16H,17H2,1-3H3
InChIKeySVKGGDSKTFMPTQ-UHFFFAOYSA-N
MW494.58 g/mol
LogP5.48
Rot. Bonds8

About 1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate

1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate (PubChem CID 154594394) has the molecular formula C24H24F2O5S2 and a molecular weight of 494.58 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
PubChem CID154594394
Molecular FormulaC24H24F2O5S2
Molecular Weight494.58 g/mol
Exact Mass494.10
IUPAC Name1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C24H24F2O5S2/c1-23(2,3)31-19-11-15-22(16-12-19)32(20-7-5-4-6-8-20)21-13-9-18(10-14-21)30-17-24(25,26)33(27,28)29/h4-16H,17H2,1-3H3
InChIKeySVKGGDSKTFMPTQ-UHFFFAOYSA-N
XLogP5.48
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594518
2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
CID 154594594
bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate
CID 157300393
4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 18469762
hexafluoroarsenic(1-);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 23133025
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
[4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium
CID 160615561
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate
CID 171924546
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760
hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium
CID 162250534
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate (CID 154594394) is 1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate?
The InChIKey is SVKGGDSKTFMPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2O5S2/c1-23(2,3)31-19-11-15-22(16-12-19)32(20-7-5-4-6-8-20)21-13-9-18(10-14-21)30-17-24(25,26)33(27,28)29/h4-16H,17H2,1-3H3.
What are the key properties of 1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate?
1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate has a molecular weight of 494.58 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate is sourced from PubChem (CID 154594394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).