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

C31H30F2O6S2 — CID 154594486

IUPAC2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(C1)C(Oc1ccc([S+](c4ccccc4)c4ccccc4)cc1)C(C3)C2
InChIInChI=1S/C31H30F2O6S2/c32-31(33,41(35,36)37)20-38-29(34)30-17-21-15-22(18-30)28(23(16-21)19-30)39-24-11-13-27(14-12-24)40(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,21-23,28H,15-20H2
InChIKeySUXUEGQNPSUTFT-UHFFFAOYSA-N
MW600.71 g/mol
LogP6.04
Rot. Bonds9

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

2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 154594486) has the molecular formula C31H30F2O6S2 and a molecular weight of 600.71 g/mol. Its IUPAC name is 2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
PubChem CID154594486
Molecular FormulaC31H30F2O6S2
Molecular Weight600.71 g/mol
Exact Mass600.15
IUPAC Name2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(C1)C(Oc1ccc([S+](c4ccccc4)c4ccccc4)cc1)C(C3)C2
InChIInChI=1S/C31H30F2O6S2/c32-31(33,41(35,36)37)20-38-29(34)30-17-21-15-22(18-30)28(23(16-21)19-30)39-24-11-13-27(14-12-24)40(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,21-23,28H,15-20H2
InChIKeySUXUEGQNPSUTFT-UHFFFAOYSA-N
XLogP6.04
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 56.04
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

[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
Trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-lambda4-sulfanyl]oxidanium
CID 57004424
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
[5-(4-Diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide
CID 140753260
[2-(Adamantane-1-carbonyloxy)-1,1-difluoroethyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide
CID 140753276
[5-[4-(Thian-1-ium-1-yl)naphthalen-1-yl]oxycarbonyl-2-adamantyl]oxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 140753278
[2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide
CID 140753379
[6-[Diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-lambda4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate
CID 142711954
[4-[[2-(1-Adamantyl)-1,1-difluoroethyl]sulfonyloxy-diphenyl-lambda4-sulfanyl]phenyl] 3,3,3-trifluoropropanoate
CID 145836733

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate (CID 154594486) is 2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(C1)C(Oc1ccc([S+](c4ccccc4)c4ccccc4)cc1)C(C3)C2.
What is the InChIKey of 2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is SUXUEGQNPSUTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2O6S2/c32-31(33,41(35,36)37)20-38-29(34)30-17-21-15-22(18-30)28(23(16-21)19-30)39-24-11-13-27(14-12-24)40(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,21-23,28H,15-20H2.
What are the key properties of 2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 600.71 g/mol, XLogP of 6.04, 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)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 154594486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).