2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate

C97H112F10O18S6 — CID 157352152

IUPAC2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
SMILESCC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(F)(F)C(F)(F)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCCCCCO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC1CCCOC(C)(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C(C)(C)C)cc3)cc2)OC1C
InChIInChI=1S/C34H42F2O6S2.C32H38F2O6S2.C31H32F6O6S2/c1-23-9-8-22-40-33(7,42-24(23)2)27-12-18-30(19-13-27)43(29-16-10-26(11-17-29)32(4,5)6)31-20-14-28(15-21-31)41-25(3)34(35,36)44(37,38)39;1-23(32(33,34)42(35,36)37)40-26-13-19-29(20-14-26)41(27-15-9-24(10-16-27)30(2,3)4)28-17-11-25(12-18-28)31(5)38-21-7-6-8-22-39-31;1-20(31(36,37)45(38,39)40)43-23-10-16-26(17-11-23)44(24-12-6-21(7-13-24)27(2,3)4)25-14-8-22(9-15-25)28(5)41-18-29(32,33)30(34,35)19-42-28/h10-21,23-25H,8-9,22H2,1-7H3;9-20,23H,6-8,21-22H2,1-5H3;6-17,20H,18-19H2,1-5H3
InChIKeyBHQVZVQSLNRRGQ-UHFFFAOYSA-N
MW1948.33 g/mol
LogP22.86
Rot. Bonds24

About 2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate

2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate (PubChem CID 157352152) has the molecular formula C97H112F10O18S6 and a molecular weight of 1948.33 g/mol. Its IUPAC name is 2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
PubChem CID157352152
Molecular FormulaC97H112F10O18S6
Molecular Weight1948.33 g/mol
Exact Mass1946.60
IUPAC Name2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
SMILESCC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(F)(F)C(F)(F)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCCCCCO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC1CCCOC(C)(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C(C)(C)C)cc3)cc2)OC1C
InChIInChI=1S/C34H42F2O6S2.C32H38F2O6S2.C31H32F6O6S2/c1-23-9-8-22-40-33(7,42-24(23)2)27-12-18-30(19-13-27)43(29-16-10-26(11-17-29)32(4,5)6)31-20-14-28(15-21-31)41-25(3)34(35,36)44(37,38)39;1-23(32(33,34)42(35,36)37)40-26-13-19-29(20-14-26)41(27-15-9-24(10-16-27)30(2,3)4)28-17-11-25(12-18-28)31(5)38-21-7-6-8-22-39-31;1-20(31(36,37)45(38,39)40)43-23-10-16-26(17-11-23)44(24-12-6-21(7-13-24)27(2,3)4)25-14-8-22(9-15-25)28(5)41-18-29(32,33)30(34,35)19-42-28/h10-21,23-25H,8-9,22H2,1-7H3;9-20,23H,6-8,21-22H2,1-5H3;6-17,20H,18-19H2,1-5H3
InChIKeyBHQVZVQSLNRRGQ-UHFFFAOYSA-N
XLogP22.86
TPSA254.67 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001948.33
LogP ≤ 522.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?
The IUPAC name of 2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate (CID 157352152) is 2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate.
What is the SMILES notation for 2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?
The canonical SMILES for 2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate is CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCC(F)(F)C(F)(F)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C3(C)OCCCCCO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC1CCCOC(C)(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C(C)(C)C)cc3)cc2)OC1C.
What is the InChIKey of 2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?
The InChIKey is BHQVZVQSLNRRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F2O6S2.C32H38F2O6S2.C31H32F6O6S2/c1-23-9-8-22-40-33(7,42-24(23)2)27-12-18-30(19-13-27)43(29-16-10-26(11-17-29)32(4,5)6)31-20-14-28(15-21-31)41-25(3)34(35,36)44(37,38)39;1-23(32(33,34)42(35,36)37)40-26-13-19-29(20-14-26)41(27-15-9-24(10-16-27)30(2,3)4)28-17-11-25(12-18-28)31(5)38-21-7-6-8-22-39-31;1-20(31(36,37)45(38,39)40)43-23-10-16-26(17-11-23)44(24-12-6-21(7-13-24)27(2,3)4)25-14-8-22(9-15-25)28(5)41-18-29(32,33)30(34,35)19-42-28/h10-21,23-25H,8-9,22H2,1-7H3;9-20,23H,6-8,21-22H2,1-5H3;6-17,20H,18-19H2,1-5H3.
What are the key properties of 2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?
2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate has a molecular weight of 1948.33 g/mol, XLogP of 22.86, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2,4,5-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 157352152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).