1,1-difluoro-2-[4-[[4-(3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepin-3-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate

C176H190F16O36S12 — CID 157163561

IUPAC1,1-difluoro-2-[4-[[4-(3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepin-3-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate
SMILESCC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OCC(F)(F)C(F)(F)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OCC4CCCCC4CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OCCC(C)(C)CCO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OCCCCCO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC1CCCOC(C)(c2ccc([S+](c3ccccc3)c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC1C.CC1CCOC(C)(c2ccc([S+](c3ccccc3)c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC(C)C1
InChIInChI=1S/C31H34F2O6S2.3C30H34F2O6S2.C28H30F2O6S2.C27H24F6O6S2/c1-22(31(32,33)41(34,35)36)39-26-14-18-29(19-15-26)40(27-10-4-3-5-11-27)28-16-12-25(13-17-28)30(2)37-20-23-8-6-7-9-24(23)21-38-30;1-21-9-8-20-36-29(4,38-22(21)2)24-12-16-27(17-13-24)39(26-10-6-5-7-11-26)28-18-14-25(15-19-28)37-23(3)30(31,32)40(33,34)35;1-22(30(31,32)40(33,34)35)38-24-12-16-27(17-13-24)39(25-8-6-5-7-9-25)26-14-10-23(11-15-26)29(4)36-20-18-28(2,3)19-21-37-29;1-21-18-19-36-29(4,38-22(2)20-21)24-10-14-27(15-11-24)39(26-8-6-5-7-9-26)28-16-12-25(13-17-28)37-23(3)30(31,32)40(33,34)35;1-21(28(29,30)38(31,32)33)36-23-13-17-26(18-14-23)37(24-9-5-3-6-10-24)25-15-11-22(12-16-25)27(2)34-19-7-4-8-20-35-27;1-18(27(32,33)41(34,35)36)39-20-10-14-23(15-11-20)40(21-6-4-3-5-7-21)22-12-8-19(9-13-22)24(2)37-16-25(28,29)26(30,31)17-38-24/h3-5,10-19,22-24H,6-9,20-21H2,1-2H3;5-7,10-19,21-23H,8-9,20H2,1-4H3;5-17,22H,18-21H2,1-4H3;5-17,21-23H,18-20H2,1-4H3;3,5-6,9-18,21H,4,7-8,19-20H2,1-2H3;3-15,18H,16-17H2,1-2H3
InChIKeyAMQOADGDZOJIDR-UHFFFAOYSA-N
MW3570.19 g/mol
LogP39.10
Rot. Bonds48

About 1,1-difluoro-2-[4-[[4-(3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepin-3-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate

1,1-difluoro-2-[4-[[4-(3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepin-3-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate (PubChem CID 157163561) has the molecular formula C176H190F16O36S12 and a molecular weight of 3570.19 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[[4-(3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepin-3-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[4-[[4-(3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepin-3-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate
PubChem CID157163561
Molecular FormulaC176H190F16O36S12
Molecular Weight3570.19 g/mol
Exact Mass3566.94
IUPAC Name1,1-difluoro-2-[4-[[4-(3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepin-3-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate
SMILESCC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OCC(F)(F)C(F)(F)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OCC4CCCCC4CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OCCC(C)(C)CCO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OCCCCCO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC1CCCOC(C)(c2ccc([S+](c3ccccc3)c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC1C.CC1CCOC(C)(c2ccc([S+](c3ccccc3)c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC(C)C1
InChIInChI=1S/C31H34F2O6S2.3C30H34F2O6S2.C28H30F2O6S2.C27H24F6O6S2/c1-22(31(32,33)41(34,35)36)39-26-14-18-29(19-15-26)40(27-10-4-3-5-11-27)28-16-12-25(13-17-28)30(2)37-20-23-8-6-7-9-24(23)21-38-30;1-21-9-8-20-36-29(4,38-22(21)2)24-12-16-27(17-13-24)39(26-10-6-5-7-11-26)28-18-14-25(15-19-28)37-23(3)30(31,32)40(33,34)35;1-22(30(31,32)40(33,34)35)38-24-12-16-27(17-13-24)39(25-8-6-5-7-9-25)26-14-10-23(11-15-26)29(4)36-20-18-28(2,3)19-21-37-29;1-21-18-19-36-29(4,38-22(2)20-21)24-10-14-27(15-11-24)39(26-8-6-5-7-9-26)28-16-12-25(13-17-28)37-23(3)30(31,32)40(33,34)35;1-21(28(29,30)38(31,32)33)36-23-13-17-26(18-14-23)37(24-9-5-3-6-10-24)25-15-11-22(12-16-25)27(2)34-19-7-4-8-20-35-27;1-18(27(32,33)41(34,35)36)39-20-10-14-23(15-11-20)40(21-6-4-3-5-7-21)22-12-8-19(9-13-22)24(2)37-16-25(28,29)26(30,31)17-38-24/h3-5,10-19,22-24H,6-9,20-21H2,1-2H3;5-7,10-19,21-23H,8-9,20H2,1-4H3;5-17,22H,18-21H2,1-4H3;5-17,21-23H,18-20H2,1-4H3;3,5-6,9-18,21H,4,7-8,19-20H2,1-2H3;3-15,18H,16-17H2,1-2H3
InChIKeyAMQOADGDZOJIDR-UHFFFAOYSA-N
XLogP39.10
TPSA509.34 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds48
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003570.19
LogP ≤ 539.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-[4-[[4-(3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepin-3-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-[[4-(3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepin-3-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-[4-[[4-(3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepin-3-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate (CID 157163561) is 1,1-difluoro-2-[4-[[4-(3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepin-3-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-[4-[[4-(3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepin-3-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-[4-[[4-(3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepin-3-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate is CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OCC(F)(F)C(F)(F)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OCC4CCCCC4CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OCCC(C)(C)CCO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(C3(C)OCCCCCO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC1CCCOC(C)(c2ccc([S+](c3ccccc3)c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC1C.CC1CCOC(C)(c2ccc([S+](c3ccccc3)c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC(C)C1.
What is the InChIKey of 1,1-difluoro-2-[4-[[4-(3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepin-3-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate?
The InChIKey is AMQOADGDZOJIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2O6S2.3C30H34F2O6S2.C28H30F2O6S2.C27H24F6O6S2/c1-22(31(32,33)41(34,35)36)39-26-14-18-29(19-15-26)40(27-10-4-3-5-11-27)28-16-12-25(13-17-28)30(2)37-20-23-8-6-7-9-24(23)21-38-30;1-21-9-8-20-36-29(4,38-22(21)2)24-12-16-27(17-13-24)39(26-10-6-5-7-11-26)28-18-14-25(15-19-28)37-23(3)30(31,32)40(33,34)35;1-22(30(31,32)40(33,34)35)38-24-12-16-27(17-13-24)39(25-8-6-5-7-9-25)26-14-10-23(11-15-26)29(4)36-20-18-28(2,3)19-21-37-29;1-21-18-19-36-29(4,38-22(2)20-21)24-10-14-27(15-11-24)39(26-8-6-5-7-9-26)28-16-12-25(13-17-28)37-23(3)30(31,32)40(33,34)35;1-21(28(29,30)38(31,32)33)36-23-13-17-26(18-14-23)37(24-9-5-3-6-10-24)25-15-11-22(12-16-25)27(2)34-19-7-4-8-20-35-27;1-18(27(32,33)41(34,35)36)39-20-10-14-23(15-11-20)40(21-6-4-3-5-7-21)22-12-8-19(9-13-22)24(2)37-16-25(28,29)26(30,31)17-38-24/h3-5,10-19,22-24H,6-9,20-21H2,1-2H3;5-7,10-19,21-23H,8-9,20H2,1-4H3;5-17,22H,18-21H2,1-4H3;5-17,21-23H,18-20H2,1-4H3;3,5-6,9-18,21H,4,7-8,19-20H2,1-2H3;3-15,18H,16-17H2,1-2H3.
What are the key properties of 1,1-difluoro-2-[4-[[4-(3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepin-3-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate?
1,1-difluoro-2-[4-[[4-(3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepin-3-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate has a molecular weight of 3570.19 g/mol, XLogP of 39.10, 48 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-[[4-(3-methyl-1,5,5a,6,7,8,9,9a-octahydrobenzo[e][1,3]dioxepin-3-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,4,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate is sourced from PubChem (CID 157163561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).