1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate

C20H16F2O5S2 — CID 154594518

IUPAC1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)COc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C20H16F2O5S2/c21-20(22,29(24,25)26)14-27-16-8-12-19(13-9-16)28(17-4-2-1-3-5-17)18-10-6-15(23)7-11-18/h1-13H,14H2,(H-,23,24,25,26)
InChIKeyNOVXFVIJVPXXEC-UHFFFAOYSA-N
MW438.47 g/mol
LogP4.00
Rot. Bonds7

About 1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate

1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate (PubChem CID 154594518) has the molecular formula C20H16F2O5S2 and a molecular weight of 438.47 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate
PubChem CID154594518
Molecular FormulaC20H16F2O5S2
Molecular Weight438.47 g/mol
Exact Mass438.04
IUPAC Name1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)COc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C20H16F2O5S2/c21-20(22,29(24,25)26)14-27-16-8-12-19(13-9-16)28(17-4-2-1-3-5-17)18-10-6-15(23)7-11-18/h1-13H,14H2,(H-,23,24,25,26)
InChIKeyNOVXFVIJVPXXEC-UHFFFAOYSA-N
XLogP4.00
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
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

4-Hydroxyphenyl 4-isopropoxyphenylsulfone
CID 9904141
Phenol, 4-((4-(phenylmethoxy)phenyl)sulfonyl)-
CID 113063
2,2'-(Sulphonylbis(4,1-phenyleneoxy))bisethanol
CID 95071
4-(4-Allyloxy-benzenesulfonyl)-phenol
CID 2054598
3-(4-Phenoxy-benzenesulfonyl)-cyclohexanethiol
CID 44294677
Bps-mpe4
CID 14178379
4-[4-(Thiiran-2-ylmethylsulfonyl)phenoxy]phenol
CID 15941550
2-[[4-[4-(Trifluoromethoxy)phenoxy]phenyl]sulfonylmethyl]thiirane
CID 70692840
4-((4-Methoxyphenyl)sulfonyl)phenol
CID 1380529
Phenol, 4-(4-(methylsulfonyl)phenoxy)-
CID 514882
tert-Butyl 2-[4-(diphenylsulphonium)phenoxy]acetate, nonaflate salt
CID 22057304
(4-Methoxyphenyl)diphenylsulfonium triflate
CID 11619123

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate (CID 154594518) is 1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate is O=S(=O)([O-])C(F)(F)COc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1.
What is the InChIKey of 1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate?
The InChIKey is NOVXFVIJVPXXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2O5S2/c21-20(22,29(24,25)26)14-27-16-8-12-19(13-9-16)28(17-4-2-1-3-5-17)18-10-6-15(23)7-11-18/h1-13H,14H2,(H-,23,24,25,26).
What are the key properties of 1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate?
1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate has a molecular weight of 438.47 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate is sourced from PubChem (CID 154594518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).