2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate);2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate

C140H121F21O33S12 — CID 157382861

IUPAC2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate);2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate
SMILESCC(OC(=O)CCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-].Cc1cc(C)cc([S+](c2cc(C)cc(C)c2)c2cc(C)c(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c(C)c2)c1.O=S(=O)([O-])C(F)(F)C(Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(Oc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C27H27F5O4S2.C25H24F2O6S2.2C23H20F2O6S2.C21H15F5O6S2.C21H15F5O5S2/c1-15-7-16(2)10-21(9-15)37(22-11-17(3)8-18(4)12-22)23-13-19(5)24(20(6)14-23)36-25(26(28,29)30)27(31,32)38(33,34)35;1-19(25(26,27)35(29,30)31)33-24(28)13-8-18-32-20-14-16-23(17-15-20)34(21-9-4-2-5-10-21)22-11-6-3-7-12-22;2*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;22-20(23,24)19(21(25,26)34(29,30)31)32-15-5-11-18(12-6-15)33(16-7-1-13(27)2-8-16)17-9-3-14(28)4-10-17;22-20(23,24)19(21(25,26)33(28,29)30)31-15-8-12-18(13-9-15)32(16-4-2-1-3-5-16)17-10-6-14(27)7-11-17/h7-14,25H,1-6H3;2-7,9-12,14-17,19H,8,13,18H2,1H3;2*2-15,17H,16H2,1H3;1-12,19H,(H2-,27,28,29,30,31);1-13,19H,(H-,27,28,29,30)
InChIKeyBLCAGMCYSHEWAX-UHFFFAOYSA-N
MW3115.24 g/mol
LogP30.13
Rot. Bonds50

About 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate);2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate

2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate);2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate (PubChem CID 157382861) has the molecular formula C140H121F21O33S12 and a molecular weight of 3115.24 g/mol. Its IUPAC name is 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate);2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate.

Molecular Properties

Compound Name2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate);2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate
PubChem CID157382861
Molecular FormulaC140H121F21O33S12
Molecular Weight3115.24 g/mol
Exact Mass3112.41
IUPAC Name2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate);2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate
SMILESCC(OC(=O)CCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-].Cc1cc(C)cc([S+](c2cc(C)cc(C)c2)c2cc(C)c(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c(C)c2)c1.O=S(=O)([O-])C(F)(F)C(Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(Oc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C27H27F5O4S2.C25H24F2O6S2.2C23H20F2O6S2.C21H15F5O6S2.C21H15F5O5S2/c1-15-7-16(2)10-21(9-15)37(22-11-17(3)8-18(4)12-22)23-13-19(5)24(20(6)14-23)36-25(26(28,29)30)27(31,32)38(33,34)35;1-19(25(26,27)35(29,30)31)33-24(28)13-8-18-32-20-14-16-23(17-15-20)34(21-9-4-2-5-10-21)22-11-6-3-7-12-22;2*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;22-20(23,24)19(21(25,26)34(29,30)31)32-15-5-11-18(12-6-15)33(16-7-1-13(27)2-8-16)17-9-3-14(28)4-10-17;22-20(23,24)19(21(25,26)33(28,29)30)31-15-8-12-18(13-9-15)32(16-4-2-1-3-5-16)17-10-6-14(27)7-11-17/h7-14,25H,1-6H3;2-7,9-12,14-17,19H,8,13,18H2,1H3;2*2-15,17H,16H2,1H3;1-12,19H,(H2-,27,28,29,30,31);1-13,19H,(H-,27,28,29,30)
InChIKeyBLCAGMCYSHEWAX-UHFFFAOYSA-N
XLogP30.13
TPSA538.17 Ų
H-Bond Donors3
H-Bond Acceptors33
Rotatable Bonds50
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003115.24
LogP ≤ 530.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate);2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate);2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate?
The IUPAC name of 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate);2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate (CID 157382861) is 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate);2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate.
What is the SMILES notation for 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate);2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate?
The canonical SMILES for 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate);2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate is CC(OC(=O)CCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-].Cc1cc(C)cc([S+](c2cc(C)cc(C)c2)c2cc(C)c(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c(C)c2)c1.O=S(=O)([O-])C(F)(F)C(Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(Oc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate);2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate?
The InChIKey is BLCAGMCYSHEWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5O4S2.C25H24F2O6S2.2C23H20F2O6S2.C21H15F5O6S2.C21H15F5O5S2/c1-15-7-16(2)10-21(9-15)37(22-11-17(3)8-18(4)12-22)23-13-19(5)24(20(6)14-23)36-25(26(28,29)30)27(31,32)38(33,34)35;1-19(25(26,27)35(29,30)31)33-24(28)13-8-18-32-20-14-16-23(17-15-20)34(21-9-4-2-5-10-21)22-11-6-3-7-12-22;2*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;22-20(23,24)19(21(25,26)34(29,30)31)32-15-5-11-18(12-6-15)33(16-7-1-13(27)2-8-16)17-9-3-14(28)4-10-17;22-20(23,24)19(21(25,26)33(28,29)30)31-15-8-12-18(13-9-15)32(16-4-2-1-3-5-16)17-10-6-14(27)7-11-17/h7-14,25H,1-6H3;2-7,9-12,14-17,19H,8,13,18H2,1H3;2*2-15,17H,16H2,1H3;1-12,19H,(H2-,27,28,29,30,31);1-13,19H,(H-,27,28,29,30).
What are the key properties of 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate);2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate?
2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate);2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate has a molecular weight of 3115.24 g/mol, XLogP of 30.13, 50 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate);2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate is sourced from PubChem (CID 157382861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).