2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate

C24H22F2O6S2 — CID 140622345

IUPAC2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C24H22F2O6S2/c1-17-13-21(33(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)23(17)31-15-22(27)32-16-24(25,26)34(28,29)30/h3-14H,15-16H2,1-2H3
InChIKeyLVUBNGFRHHSIRH-UHFFFAOYSA-N
MW508.56 g/mol
LogP4.46
Rot. Bonds9

About 2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate

2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 140622345) has the molecular formula C24H22F2O6S2 and a molecular weight of 508.56 g/mol. Its IUPAC name is 2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
PubChem CID140622345
Molecular FormulaC24H22F2O6S2
Molecular Weight508.56 g/mol
Exact Mass508.08
IUPAC Name2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C24H22F2O6S2/c1-17-13-21(33(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)23(17)31-15-22(27)32-16-24(25,26)34(28,29)30/h3-14H,15-16H2,1-2H3
InChIKeyLVUBNGFRHHSIRH-UHFFFAOYSA-N
XLogP4.46
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 54.46
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

Seladelpar
CID 11236126
2-(2-Methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 11418941
(R)-2-(2-methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 16726113
2-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 53359023
2-[2-methyl-4-[(1R)-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145984841
2-(2-Methyl-4-(2-(methylthiomethoxy)-4-(4-(trifluoromethyl)phenyl)butylthio)phenoxy)acetic acid
CID 11190685
2-(4-(2-(Benzyloxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11225910
2-[2-Methyl-4-({2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl}sulfanyl)phenoxy]acetic acid
CID 11246863
2-[4-({3,3-Difluoro-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)-2-methylphenoxy]acetic acid
CID 11282309
2-[2-Methyl-4-({3-methyl-2-[4-(trifluoromethyl)phenoxymethyl]but-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11293589
2-(4-(2-Ethoxy-4-(4-(trifluoromethyl)phenyl)butylthio)-2-methylphenoxy)acetic acid
CID 11351221
(S)-2-(4-(2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11351266

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate (CID 140622345) is 2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is LVUBNGFRHHSIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2O6S2/c1-17-13-21(33(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)23(17)31-15-22(27)32-16-24(25,26)34(28,29)30/h3-14H,15-16H2,1-2H3.
What are the key properties of 2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate?
2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 508.56 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 140622345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).