2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate

C30H34F2O6S2 — CID 140622348

IUPAC2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate
SMILESCc1ccc([S+](c2ccc(C)cc2)c2cc(C)c(OCCCCCC(=O)OCC(F)(F)S(=O)(=O)[O-])c(C)c2)cc1
InChIInChI=1S/C30H34F2O6S2/c1-21-9-13-25(14-10-21)39(26-15-11-22(2)12-16-26)27-18-23(3)29(24(4)19-27)37-17-7-5-6-8-28(33)38-20-30(31,32)40(34,35)36/h9-16,18-19H,5-8,17,20H2,1-4H3
InChIKeyCTQUPSMLNGQVLZ-UHFFFAOYSA-N
MW592.73 g/mol
LogP6.64
Rot. Bonds13

About 2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate

2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate (PubChem CID 140622348) has the molecular formula C30H34F2O6S2 and a molecular weight of 592.73 g/mol. Its IUPAC name is 2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate
PubChem CID140622348
Molecular FormulaC30H34F2O6S2
Molecular Weight592.73 g/mol
Exact Mass592.18
IUPAC Name2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate
SMILESCc1ccc([S+](c2ccc(C)cc2)c2cc(C)c(OCCCCCC(=O)OCC(F)(F)S(=O)(=O)[O-])c(C)c2)cc1
InChIInChI=1S/C30H34F2O6S2/c1-21-9-13-25(14-10-21)39(26-15-11-22(2)12-16-26)27-18-23(3)29(24(4)19-27)37-17-7-5-6-8-28(33)38-20-30(31,32)40(34,35)36/h9-16,18-19H,5-8,17,20H2,1-4H3
InChIKeyCTQUPSMLNGQVLZ-UHFFFAOYSA-N
XLogP6.64
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-[(4-Fluorophenyl)methoxy]-5-methylsulfonylphenyl]cyclopenten-1-yl]benzoic acid
CID 10127780
3-[2-[2-[(2,4-Difluorophenyl)methoxy]-5-methylsulfonylphenyl]cyclopenten-1-yl]benzoic acid
CID 10152107
2-[2-Methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid
CID 10115622
3-[3-Propoxy-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylphenyl]propanoic acid
CID 16059152
3-[3-Ethoxy-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylphenyl]propanoic acid
CID 16059153
2-Methylpropyl 2-[4-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylphenoxy]butanoate
CID 20382473
Bis(4-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901789
(3-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901797
Bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901800
(4-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901804
(4-Methoxy-3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 23133023
(4-Methoxy-3,5-dimethylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 23133115

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate (CID 140622348) is 2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate is Cc1ccc([S+](c2ccc(C)cc2)c2cc(C)c(OCCCCCC(=O)OCC(F)(F)S(=O)(=O)[O-])c(C)c2)cc1.
What is the InChIKey of 2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate?
The InChIKey is CTQUPSMLNGQVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2O6S2/c1-21-9-13-25(14-10-21)39(26-15-11-22(2)12-16-26)27-18-23(3)29(24(4)19-27)37-17-7-5-6-8-28(33)38-20-30(31,32)40(34,35)36/h9-16,18-19H,5-8,17,20H2,1-4H3.
What are the key properties of 2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate?
2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate has a molecular weight of 592.73 g/mol, XLogP of 6.64, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]hexanoyloxy]-1,1-difluoroethanesulfonate is sourced from PubChem (CID 140622348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).