2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate

C27H26F2O6S2 — CID 154594510

IUPAC2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1CCC(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C27H26F2O6S2/c28-27(29,37(31,32)33)19-34-26(30)20-11-13-21(14-12-20)35-22-15-17-25(18-16-22)36(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-10,15-18,20-21H,11-14,19H2
InChIKeyLANJUWAMFLEXCZ-UHFFFAOYSA-N
MW548.63 g/mol
LogP5.40
Rot. Bonds9

About 2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate

2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 154594510) has the molecular formula C27H26F2O6S2 and a molecular weight of 548.63 g/mol. Its IUPAC name is 2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate
PubChem CID154594510
Molecular FormulaC27H26F2O6S2
Molecular Weight548.63 g/mol
Exact Mass548.11
IUPAC Name2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1CCC(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C27H26F2O6S2/c28-27(29,37(31,32)33)19-34-26(30)20-11-13-21(14-12-20)35-22-15-17-25(18-16-22)36(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-10,15-18,20-21H,11-14,19H2
InChIKeyLANJUWAMFLEXCZ-UHFFFAOYSA-N
XLogP5.40
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 55.40
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

Methyl alpha-(p-fluorophenoxy)-alpha-[p-(p-methylsulfonylphenoxy)phenyl]acetate
CID 12531880
[4-(trifluoromethyl)phenyl] 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145969990
Phenyl 2-(2-(difluoro(phenylsulfonyl)methyl)cyclohexyl)acetate
CID 163297691
5,5-Difluoro-5-(phenylsulfonyl)pentyl 4-methoxybenzoate
CID 163297773
[4-[Bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenyl] adamantane-1-carboxylate
CID 14848575
2-[3-(2-Methoxyethoxy)-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylphenyl]acetic acid
CID 16059023
2-[3-Methoxy-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylphenyl]acetic acid
CID 16059024
2-[3-Phenylmethoxy-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylphenyl]acetic acid
CID 16059025
2-[3-Butoxy-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylphenyl]acetic acid
CID 16059026
Methyl 2-[3-ethoxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylphenyl]acetate
CID 16059088
{3-Ethoxy-5-[4-(4-trifluoromethyl-phenoxy)benzenesulfonyl]-phenyl}acetic acid
CID 16059089
Trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium
CID 19813737

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate (CID 154594510) is 2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCC(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1.
What is the InChIKey of 2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is LANJUWAMFLEXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2O6S2/c28-27(29,37(31,32)33)19-34-26(30)20-11-13-21(14-12-20)35-22-15-17-25(18-16-22)36(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-10,15-18,20-21H,11-14,19H2.
What are the key properties of 2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate?
2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 548.63 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 154594510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).