2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate

C83H80F6O18S6 — CID 157134998

IUPAC2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate
SMILESCC(OC(=O)C12CC3CC(C1)C(Oc1ccc([S+](c4ccccc4)c4ccccc4)cc1)C(C3)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C1CCC(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C32H32F2O6S2.C28H28F2O6S2.C23H20F2O6S2/c1-21(32(33,34)42(36,37)38)39-30(35)31-18-22-16-23(19-31)29(24(17-22)20-31)40-25-12-14-28(15-13-25)41(26-8-4-2-5-9-26)27-10-6-3-7-11-27;1-20(28(29,30)38(32,33)34)35-27(31)21-12-14-22(15-13-21)36-23-16-18-26(19-17-23)37(24-8-4-2-5-9-24)25-10-6-3-7-11-25;1-17(23(24,25)33(27,28)29)31-22(26)16-30-18-12-14-21(15-13-18)32(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,21-24,29H,16-20H2,1H3;2-11,16-22H,12-15H2,1H3;2-15,17H,16H2,1H3
InChIKeyAJNDJKWVZGITSK-UHFFFAOYSA-N
MW1671.92 g/mol
LogP16.45
Rot. Bonds27

About 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate

2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate (PubChem CID 157134998) has the molecular formula C83H80F6O18S6 and a molecular weight of 1671.92 g/mol. Its IUPAC name is 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate
PubChem CID157134998
Molecular FormulaC83H80F6O18S6
Molecular Weight1671.92 g/mol
Exact Mass1670.36
IUPAC Name2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate
SMILESCC(OC(=O)C12CC3CC(C1)C(Oc1ccc([S+](c4ccccc4)c4ccccc4)cc1)C(C3)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C1CCC(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C32H32F2O6S2.C28H28F2O6S2.C23H20F2O6S2/c1-21(32(33,34)42(36,37)38)39-30(35)31-18-22-16-23(19-31)29(24(17-22)20-31)40-25-12-14-28(15-13-25)41(26-8-4-2-5-9-26)27-10-6-3-7-11-27;1-20(28(29,30)38(32,33)34)35-27(31)21-12-14-22(15-13-21)36-23-16-18-26(19-17-23)37(24-8-4-2-5-9-24)25-10-6-3-7-11-25;1-17(23(24,25)33(27,28)29)31-22(26)16-30-18-12-14-21(15-13-18)32(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,21-24,29H,16-20H2,1H3;2-11,16-22H,12-15H2,1H3;2-15,17H,16H2,1H3
InChIKeyAJNDJKWVZGITSK-UHFFFAOYSA-N
XLogP16.45
TPSA278.19 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001671.92
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate with MolForge

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Related Compounds

[4-[Bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenyl] adamantane-1-carboxylate
CID 14848575
Trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium
CID 19813737
5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712460
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712474
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium
CID 87298883
[1-[Diphenyl-(4-prop-2-enoyloxyphenyl)-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 87298885
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 87529620
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 87657070
[5-(4-Diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide
CID 140753260
[6-[Diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-lambda4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate
CID 142711954
2-[4-(4-Diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 154594486
2-[4-(4-Diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate
CID 154594510

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate?
The IUPAC name of 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate (CID 157134998) is 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate.
What is the SMILES notation for 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate?
The canonical SMILES for 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate is CC(OC(=O)C12CC3CC(C1)C(Oc1ccc([S+](c4ccccc4)c4ccccc4)cc1)C(C3)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C1CCC(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate?
The InChIKey is AJNDJKWVZGITSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2O6S2.C28H28F2O6S2.C23H20F2O6S2/c1-21(32(33,34)42(36,37)38)39-30(35)31-18-22-16-23(19-31)29(24(17-22)20-31)40-25-12-14-28(15-13-25)41(26-8-4-2-5-9-26)27-10-6-3-7-11-27;1-20(28(29,30)38(32,33)34)35-27(31)21-12-14-22(15-13-21)36-23-16-18-26(19-17-23)37(24-8-4-2-5-9-24)25-10-6-3-7-11-25;1-17(23(24,25)33(27,28)29)31-22(26)16-30-18-12-14-21(15-13-18)32(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,21-24,29H,16-20H2,1H3;2-11,16-22H,12-15H2,1H3;2-15,17H,16H2,1H3.
What are the key properties of 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate?
2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate has a molecular weight of 1671.92 g/mol, XLogP of 16.45, 27 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 157134998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).