3-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid;8-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid;10-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecane-1-sulfonic acid;9-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononane-1-sulfonic acid;7-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptane-1-sulfonic acid

C123H132F78O20S10 — CID 157328153

About 3-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid;8-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid;10-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecane-1-sulfonic acid;9-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononane-1-sulfonic acid;7-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptane-1-sulfonic acid

3-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid;8-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid;10-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecane-1-sulfonic acid;9-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononane-1-sulfonic acid;7-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptane-1-sulfonic acid (PubChem CID 157328153) has the molecular formula C123H132F78O20S10 and a molecular weight of 3732.90 g/mol. Its IUPAC name is 3-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid;8-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid;10-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecane-1-sulfonic acid;9-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononane-1-sulfonic acid;7-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid;8-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid;10-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecane-1-sulfonic acid;9-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononane-1-sulfonic acid;7-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptane-1-sulfonic acid
• PubChem CID: 157328153
• Molecular Formula: C123H132F78O20S10
• Molecular Weight: 3732.90 g/mol
• Exact Mass: 3730.53
• IUPAC Name: 3-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid;8-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid;10-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecane-1-sulfonic acid;9-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononane-1-sulfonic acid;7-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptane-1-sulfonic acid
• SMILES: CC(C)(C)c1ccc(C(C)(C)C)c(OC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1.CC(C)(C)c1ccc(C(C)(C)C)c(OC(F)(F)C(F)(F)S(=O)(=O)O)c1.CC(C)(C)c1ccc(C(C)(C)C)c(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1.CC(C)(C)c1ccc(C(C)(C)C)c(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1.CC(C)(C)c1ccc(C(C)(C)C)c(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1.CC(C)(C)c1ccc(C(C)(C)C)c(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1
• InChI: InChI=1S/C24H22F20O3S2.C23H22F18O3S2.C22H22F16O3S2.C21H22F14O3S2.C17H22F6O4S.C16H22F4O4S/c1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)48-23(41,42)21(37,38)19(33,34)17(29,30)15(25,26)16(27,28)18(31,32)20(35,36)22(39,40)24(43,44)49(45,46)47;1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)45-22(38,39)20(34,35)18(30,31)16(26,27)15(24,25)17(28,29)19(32,33)21(36,37)23(40,41)46(42,43)44;1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)42-21(35,36)19(31,32)17(27,28)15(23,24)16(25,26)18(29,30)20(33,34)22(37,38)43(39,40)41;1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)39-20(32,33)18(28,29)16(24,25)15(22,23)17(26,27)19(30,31)21(34,35)40(36,37)38;1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)27-16(20,21)15(18,19)17(22,23)28(24,25)26;1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)24-15(17,18)16(19,20)25(21,22)23/h7-9H,1-6H3,(H,45,46,47);7-9H,1-6H3,(H,42,43,44);7-9H,1-6H3,(H,39,40,41);7-9H,1-6H3,(H,36,37,38);7-9H,1-6H3,(H,24,25,26);7-9H,1-6H3,(H,21,22,23)
• InChIKey: BEYVOQKDHYXJKE-UHFFFAOYSA-N
• XLogP: 48.41
• TPSA: 344.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 51
• Heavy Atoms: 231
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3732.90
LogP ≤ 5	48.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid;8-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid;10-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecane-1-sulfonic acid;9-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononane-1-sulfonic acid;7-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptane-1-sulfonic acid?

The IUPAC name of 3-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid;8-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid;10-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecane-1-sulfonic acid;9-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononane-1-sulfonic acid;7-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptane-1-sulfonic acid (CID 157328153) is 3-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid;8-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid;10-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecane-1-sulfonic acid;9-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononane-1-sulfonic acid;7-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptane-1-sulfonic acid.

What is the SMILES notation for 3-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid;8-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid;10-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecane-1-sulfonic acid;9-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononane-1-sulfonic acid;7-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptane-1-sulfonic acid?

The canonical SMILES for 3-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid;8-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid;10-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecane-1-sulfonic acid;9-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononane-1-sulfonic acid;7-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptane-1-sulfonic acid is CC(C)(C)c1ccc(C(C)(C)C)c(OC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1.CC(C)(C)c1ccc(C(C)(C)C)c(OC(F)(F)C(F)(F)S(=O)(=O)O)c1.CC(C)(C)c1ccc(C(C)(C)C)c(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1.CC(C)(C)c1ccc(C(C)(C)C)c(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1.CC(C)(C)c1ccc(C(C)(C)C)c(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1.CC(C)(C)c1ccc(C(C)(C)C)c(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1.

What is the InChIKey of 3-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid;8-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid;10-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecane-1-sulfonic acid;9-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononane-1-sulfonic acid;7-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptane-1-sulfonic acid?

The InChIKey is BEYVOQKDHYXJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F20O3S2.C23H22F18O3S2.C22H22F16O3S2.C21H22F14O3S2.C17H22F6O4S.C16H22F4O4S/c1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)48-23(41,42)21(37,38)19(33,34)17(29,30)15(25,26)16(27,28)18(31,32)20(35,36)22(39,40)24(43,44)49(45,46)47;1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)45-22(38,39)20(34,35)18(30,31)16(26,27)15(24,25)17(28,29)19(32,33)21(36,37)23(40,41)46(42,43)44;1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)42-21(35,36)19(31,32)17(27,28)15(23,24)16(25,26)18(29,30)20(33,34)22(37,38)43(39,40)41;1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)39-20(32,33)18(28,29)16(24,25)15(22,23)17(26,27)19(30,31)21(34,35)40(36,37)38;1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)27-16(20,21)15(18,19)17(22,23)28(24,25)26;1-13(2,3)10-7-8-11(14(4,5)6)12(9-10)24-15(17,18)16(19,20)25(21,22)23/h7-9H,1-6H3,(H,45,46,47);7-9H,1-6H3,(H,42,43,44);7-9H,1-6H3,(H,39,40,41);7-9H,1-6H3,(H,36,37,38);7-9H,1-6H3,(H,24,25,26);7-9H,1-6H3,(H,21,22,23).

What are the key properties of 3-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid;8-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid;10-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecane-1-sulfonic acid;9-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononane-1-sulfonic acid;7-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptane-1-sulfonic acid?

3-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid;8-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid;10-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecane-1-sulfonic acid;9-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononane-1-sulfonic acid;7-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptane-1-sulfonic acid has a molecular weight of 3732.90 g/mol, XLogP of 48.41, 51 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-ditert-butylphenoxy)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2-(2,5-ditert-butylphenoxy)-1,1,2,2-tetrafluoroethanesulfonic acid;8-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid;10-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecane-1-sulfonic acid;9-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononane-1-sulfonic acid;7-(2,5-ditert-butylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptane-1-sulfonic acid is sourced from PubChem (CID 157328153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).