2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hexan-2-yl]phenyl]propan-2-ol;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid

C58H70F16O18S4 — CID 158323041

IUPAC2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hexan-2-yl]phenyl]propan-2-ol;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)O)C(=O)OC(C)C(F)(F)S(=O)(=O)O.CCC(CC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.CCC(CC(C)c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H22F12O2.C18H22O6S2.C16H26F4O10S2/c1-3-14(16-6-10-18(11-7-16)20(38,23(31,32)33)24(34,35)36)12-13(2)15-4-8-17(9-5-15)19(37,21(25,26)27)22(28,29)30;1-3-14(16-6-10-18(11-7-16)26(22,23)24)12-13(2)15-4-8-17(9-5-15)25(19,20)21;1-7-14(6,12(22)30-10(3)16(19,20)32(26,27)28)8-13(4,5)11(21)29-9(2)15(17,18)31(23,24)25/h4-11,13-14,37-38H,3,12H2,1-2H3;4-11,13-14H,3,12H2,1-2H3,(H,19,20,21)(H,22,23,24);9-10H,7-8H2,1-6H3,(H,23,24,25)(H,26,27,28)
InChIKeyGPBRKYIXPZSMIE-UHFFFAOYSA-N
MW1487.42 g/mol
LogP14.51
Rot. Bonds25

About 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hexan-2-yl]phenyl]propan-2-ol;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid

2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hexan-2-yl]phenyl]propan-2-ol;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid (PubChem CID 158323041) has the molecular formula C58H70F16O18S4 and a molecular weight of 1487.42 g/mol. Its IUPAC name is 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hexan-2-yl]phenyl]propan-2-ol;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hexan-2-yl]phenyl]propan-2-ol;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid
PubChem CID158323041
Molecular FormulaC58H70F16O18S4
Molecular Weight1487.42 g/mol
Exact Mass1486.32
IUPAC Name2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hexan-2-yl]phenyl]propan-2-ol;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)O)C(=O)OC(C)C(F)(F)S(=O)(=O)O.CCC(CC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.CCC(CC(C)c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H22F12O2.C18H22O6S2.C16H26F4O10S2/c1-3-14(16-6-10-18(11-7-16)20(38,23(31,32)33)24(34,35)36)12-13(2)15-4-8-17(9-5-15)19(37,21(25,26)27)22(28,29)30;1-3-14(16-6-10-18(11-7-16)26(22,23)24)12-13(2)15-4-8-17(9-5-15)25(19,20)21;1-7-14(6,12(22)30-10(3)16(19,20)32(26,27)28)8-13(4,5)11(21)29-9(2)15(17,18)31(23,24)25/h4-11,13-14,37-38H,3,12H2,1-2H3;4-11,13-14H,3,12H2,1-2H3,(H,19,20,21)(H,22,23,24);9-10H,7-8H2,1-6H3,(H,23,24,25)(H,26,27,28)
InChIKeyGPBRKYIXPZSMIE-UHFFFAOYSA-N
XLogP14.51
TPSA310.54 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001487.42
LogP ≤ 514.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hexan-2-yl]phenyl]propan-2-ol;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hexan-2-yl]phenyl]propan-2-ol;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid?
The IUPAC name of 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hexan-2-yl]phenyl]propan-2-ol;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid (CID 158323041) is 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hexan-2-yl]phenyl]propan-2-ol;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hexan-2-yl]phenyl]propan-2-ol;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid?
The canonical SMILES for 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hexan-2-yl]phenyl]propan-2-ol;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid is CCC(C)(CC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)O)C(=O)OC(C)C(F)(F)S(=O)(=O)O.CCC(CC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.CCC(CC(C)c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hexan-2-yl]phenyl]propan-2-ol;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid?
The InChIKey is GPBRKYIXPZSMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F12O2.C18H22O6S2.C16H26F4O10S2/c1-3-14(16-6-10-18(11-7-16)20(38,23(31,32)33)24(34,35)36)12-13(2)15-4-8-17(9-5-15)19(37,21(25,26)27)22(28,29)30;1-3-14(16-6-10-18(11-7-16)26(22,23)24)12-13(2)15-4-8-17(9-5-15)25(19,20)21;1-7-14(6,12(22)30-10(3)16(19,20)32(26,27)28)8-13(4,5)11(21)29-9(2)15(17,18)31(23,24)25/h4-11,13-14,37-38H,3,12H2,1-2H3;4-11,13-14H,3,12H2,1-2H3,(H,19,20,21)(H,22,23,24);9-10H,7-8H2,1-6H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hexan-2-yl]phenyl]propan-2-ol;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid?
2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hexan-2-yl]phenyl]propan-2-ol;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid has a molecular weight of 1487.42 g/mol, XLogP of 14.51, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]hexan-2-yl]phenyl]propan-2-ol;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid is sourced from PubChem (CID 158323041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).