1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid

C57H46F30O30S10 — CID 122415379

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid
SMILESCCC(CC(CC(CC(CC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C57H46F30O30S10/c1-3-29(31-6-16-39(17-7-31)114-124(105,106)54(80,81)44(60,61)49(70,71)119(91,92)93)25-36(33-10-20-41(21-11-33)116-126(109,110)56(84,85)46(64,65)51(74,75)121(97,98)99)27-37(34-12-22-42(23-13-34)117-127(111,112)57(86,87)47(66,67)52(76,77)122(100,101)102)26-35(32-8-18-40(19-9-32)115-125(107,108)55(82,83)45(62,63)50(72,73)120(94,95)96)24-28(2)30-4-14-38(15-5-30)113-123(103,104)53(78,79)43(58,59)48(68,69)118(88,89)90/h4-23,28-29,35-37H,3,24-27H2,1-2H3,(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)
InChIKeyFDLZIMGTYRXGJH-UHFFFAOYSA-N
MW2101.58 g/mol
LogP13.98
Rot. Bonds44

About 1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid (PubChem CID 122415379) has the molecular formula C57H46F30O30S10 and a molecular weight of 2101.58 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid
PubChem CID122415379
Molecular FormulaC57H46F30O30S10
Molecular Weight2101.58 g/mol
Exact Mass2099.88
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid
SMILESCCC(CC(CC(CC(CC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C57H46F30O30S10/c1-3-29(31-6-16-39(17-7-31)114-124(105,106)54(80,81)44(60,61)49(70,71)119(91,92)93)25-36(33-10-20-41(21-11-33)116-126(109,110)56(84,85)46(64,65)51(74,75)121(97,98)99)27-37(34-12-22-42(23-13-34)117-127(111,112)57(86,87)47(66,67)52(76,77)122(100,101)102)26-35(32-8-18-40(19-9-32)115-125(107,108)55(82,83)45(62,63)50(72,73)120(94,95)96)24-28(2)30-4-14-38(15-5-30)113-123(103,104)53(78,79)43(58,59)48(68,69)118(88,89)90/h4-23,28-29,35-37H,3,24-27H2,1-2H3,(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)
InChIKeyFDLZIMGTYRXGJH-UHFFFAOYSA-N
XLogP13.98
TPSA488.70 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds44
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002101.58
LogP ≤ 513.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(5-methylhexan-3-yl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 126552940
3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 59503104
(4-butan-2-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 59503076
1,1,2,2,3,3-hexafluoro-3-(4-methylphenoxy)sulfonylpropane-1-sulfonic acid
CID 58364139
1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid
CID 58363938
[2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58031038
4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate
CID 170529004
2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid
CID 118423882
4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate
CID 177097763
4-[5-(4-methoxyphenyl)hexan-3-yl]phenol
CID 20681979
3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 129035770
1-methoxy-4-(4-phenylhexan-2-yl)benzene
CID 134214893

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid (CID 122415379) is 1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid is CCC(CC(CC(CC(CC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid?
The InChIKey is FDLZIMGTYRXGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H46F30O30S10/c1-3-29(31-6-16-39(17-7-31)114-124(105,106)54(80,81)44(60,61)49(70,71)119(91,92)93)25-36(33-10-20-41(21-11-33)116-126(109,110)56(84,85)46(64,65)51(74,75)121(97,98)99)27-37(34-12-22-42(23-13-34)117-127(111,112)57(86,87)47(66,67)52(76,77)122(100,101)102)26-35(32-8-18-40(19-9-32)115-125(107,108)55(82,83)45(62,63)50(72,73)120(94,95)96)24-28(2)30-4-14-38(15-5-30)113-123(103,104)53(78,79)43(58,59)48(68,69)118(88,89)90/h4-23,28-29,35-37H,3,24-27H2,1-2H3,(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid has a molecular weight of 2101.58 g/mol, XLogP of 13.98, 44 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 122415379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).