2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium

C61H64F7O10S4+ — CID 157433688

IUPAC2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium
SMILESCC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H34F2O4S2.C18H15S.C14H15F5O6S/c1-20(29(30,31)37(32,33)34)35-23-12-18-26(19-13-23)36(24-14-8-21(9-15-24)27(2,3)4)25-16-10-22(11-17-25)28(5,6)7;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)10(14(18,19)26(22,23)24)25-11(21)12-3-6-1-7(4-12)9(20)8(2-6)5-12/h8-20H,1-7H3;1-15H;6-8,10H,1-5H2,(H,22,23,24)/q;+1;
InChIKeyBQVPGWBBYJAEPV-UHFFFAOYSA-N
MW1218.43 g/mol
LogP14.40
Rot. Bonds14

About 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium

2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium (PubChem CID 157433688) has the molecular formula C61H64F7O10S4+ and a molecular weight of 1218.43 g/mol. Its IUPAC name is 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium.

Molecular Properties

Compound Name2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium
PubChem CID157433688
Molecular FormulaC61H64F7O10S4+
Molecular Weight1218.43 g/mol
Exact Mass1217.33
IUPAC Name2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium
SMILESCC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H34F2O4S2.C18H15S.C14H15F5O6S/c1-20(29(30,31)37(32,33)34)35-23-12-18-26(19-13-23)36(24-14-8-21(9-15-24)27(2,3)4)25-16-10-22(11-17-25)28(5,6)7;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)10(14(18,19)26(22,23)24)25-11(21)12-3-6-1-7(4-12)9(20)8(2-6)5-12/h8-20H,1-7H3;1-15H;6-8,10H,1-5H2,(H,22,23,24)/q;+1;
InChIKeyBQVPGWBBYJAEPV-UHFFFAOYSA-N
XLogP14.40
TPSA164.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.43
LogP ≤ 514.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium 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
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21863671
Trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-lambda4-sulfanyl]oxidanium
CID 57004424
3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid
CID 58795298
[3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite
CID 58795320
5-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[3-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]benzoyl]phenyl]phenyl]sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
CID 58947788
4-[(Z)-1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-(4-methoxyphenyl)-2-[4-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 59533677
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
1-[4-[1-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]propyl]phenyl]sulfonyl-4-methylbenzene
CID 87431275
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 87529620

Frequently Asked Questions

What is the IUPAC name of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium?
The IUPAC name of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium (CID 157433688) is 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium.
What is the SMILES notation for 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium?
The canonical SMILES for 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium is CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium?
The InChIKey is BQVPGWBBYJAEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2O4S2.C18H15S.C14H15F5O6S/c1-20(29(30,31)37(32,33)34)35-23-12-18-26(19-13-23)36(24-14-8-21(9-15-24)27(2,3)4)25-16-10-22(11-17-25)28(5,6)7;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)10(14(18,19)26(22,23)24)25-11(21)12-3-6-1-7(4-12)9(20)8(2-6)5-12/h8-20H,1-7H3;1-15H;6-8,10H,1-5H2,(H,22,23,24)/q;+1;.
What are the key properties of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium?
2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium has a molecular weight of 1218.43 g/mol, XLogP of 14.40, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium is sourced from PubChem (CID 157433688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).