2-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate

C163H140F12O33S12 — CID 158213575

IUPAC2-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OCC(F)(F)S(=O)(=O)[O-])cc2)c2ccc(OC(C)(C)C)cc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)S(=O)(=O)[O-])cc2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc2cc(Oc3ccc([S+](c4ccccc4)c4ccccc4)cc3)ccc2c1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc2c(Oc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cccc12
InChIInChI=1S/2C31H22F2O6S2.C28H32F2O6S2.C27H20F2O6S2.C24H24F2O5S2.C22H20F2O4S2/c32-31(33,41(35,36)37)21-38-30(34)28-15-7-14-27-26(28)13-8-16-29(27)39-22-17-19-25(20-18-22)40(23-9-3-1-4-10-23)24-11-5-2-6-12-24;32-31(33,41(35,36)37)21-38-30(34)24-12-11-23-20-26(14-13-22(23)19-24)39-25-15-17-29(18-16-25)40(27-7-3-1-4-8-27)28-9-5-2-6-10-28;1-26(2,3)35-21-9-15-24(16-10-21)37(25-17-11-22(12-18-25)36-27(4,5)6)23-13-7-20(8-14-23)34-19-28(29,30)38(31,32)33;28-27(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;1-23(2,3)31-19-11-15-22(16-12-19)32(20-7-5-4-6-8-20)21-13-9-18(10-14-21)30-17-24(25,26)33(27,28)29;1-16-13-20(14-17(2)21(16)28-15-22(23,24)30(25,26)27)29(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h2*1-20H,21H2;7-18H,19H2,1-6H3;1-18H,19H2;4-16H,17H2,1-3H3;3-14H,15H2,1-2H3
InChIKeyGCJGDWZZOAJURS-UHFFFAOYSA-N
MW3239.66 g/mol
LogP36.96
Rot. Bonds51

About 2-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate

2-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 158213575) has the molecular formula C163H140F12O33S12 and a molecular weight of 3239.66 g/mol. Its IUPAC name is 2-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate
PubChem CID158213575
Molecular FormulaC163H140F12O33S12
Molecular Weight3239.66 g/mol
Exact Mass3236.57
IUPAC Name2-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OCC(F)(F)S(=O)(=O)[O-])cc2)c2ccc(OC(C)(C)C)cc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)S(=O)(=O)[O-])cc2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc2cc(Oc3ccc([S+](c4ccccc4)c4ccccc4)cc3)ccc2c1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc2c(Oc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cccc12
InChIInChI=1S/2C31H22F2O6S2.C28H32F2O6S2.C27H20F2O6S2.C24H24F2O5S2.C22H20F2O4S2/c32-31(33,41(35,36)37)21-38-30(34)28-15-7-14-27-26(28)13-8-16-29(27)39-22-17-19-25(20-18-22)40(23-9-3-1-4-10-23)24-11-5-2-6-12-24;32-31(33,41(35,36)37)21-38-30(34)24-12-11-23-20-26(14-13-22(23)19-24)39-25-15-17-29(18-16-25)40(27-7-3-1-4-8-27)28-9-5-2-6-10-28;1-26(2,3)35-21-9-15-24(16-10-21)37(25-17-11-22(12-18-25)36-27(4,5)6)23-13-7-20(8-14-23)34-19-28(29,30)38(31,32)33;28-27(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;1-23(2,3)31-19-11-15-22(16-12-19)32(20-7-5-4-6-8-20)21-13-9-18(10-14-21)30-17-24(25,26)33(27,28)29;1-16-13-20(14-17(2)21(16)28-15-22(23,24)30(25,26)27)29(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h2*1-20H,21H2;7-18H,19H2,1-6H3;1-18H,19H2;4-16H,17H2,1-3H3;3-14H,15H2,1-2H3
InChIKeyGCJGDWZZOAJURS-UHFFFAOYSA-N
XLogP36.96
TPSA505.17 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds51
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003239.66
LogP ≤ 536.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

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-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate (CID 158213575) is 2-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate is CC(C)(C)Oc1ccc([S+](c2ccc(OCC(F)(F)S(=O)(=O)[O-])cc2)c2ccc(OC(C)(C)C)cc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)S(=O)(=O)[O-])cc2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc2cc(Oc3ccc([S+](c4ccccc4)c4ccccc4)cc3)ccc2c1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc2c(Oc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cccc12.
What is the InChIKey of 2-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is GCJGDWZZOAJURS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H22F2O6S2.C28H32F2O6S2.C27H20F2O6S2.C24H24F2O5S2.C22H20F2O4S2/c32-31(33,41(35,36)37)21-38-30(34)28-15-7-14-27-26(28)13-8-16-29(27)39-22-17-19-25(20-18-22)40(23-9-3-1-4-10-23)24-11-5-2-6-12-24;32-31(33,41(35,36)37)21-38-30(34)24-12-11-23-20-26(14-13-22(23)19-24)39-25-15-17-29(18-16-25)40(27-7-3-1-4-8-27)28-9-5-2-6-10-28;1-26(2,3)35-21-9-15-24(16-10-21)37(25-17-11-22(12-18-25)36-27(4,5)6)23-13-7-20(8-14-23)34-19-28(29,30)38(31,32)33;28-27(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;1-23(2,3)31-19-11-15-22(16-12-19)32(20-7-5-4-6-8-20)21-13-9-18(10-14-21)30-17-24(25,26)33(27,28)29;1-16-13-20(14-17(2)21(16)28-15-22(23,24)30(25,26)27)29(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h2*1-20H,21H2;7-18H,19H2,1-6H3;1-18H,19H2;4-16H,17H2,1-3H3;3-14H,15H2,1-2H3.
What are the key properties of 2-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate?
2-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 3239.66 g/mol, XLogP of 36.96, 51 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoroethanesulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoroethanesulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 158213575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).