2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2-methylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid

C32H44F4O16S4 — CID 161394483

IUPAC2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2-methylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid
SMILESCCC(CC(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(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H22O6S2.C14H22F4O10S2/c1-3-14(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;1-5-10(12(20)28-9(4)14(17,18)30(24,25)26)6-7(2)11(19)27-8(3)13(15,16)29(21,22)23/h4-11,13-14H,3,12H2,1-2H3,(H,19,20,21)(H,22,23,24);7-10H,5-6H2,1-4H3,(H,21,22,23)(H,24,25,26)
InChIKeyVTKMIRNYBPHXNZ-UHFFFAOYSA-N
MW888.95 g/mol
LogP5.73
Rot. Bonds18

About 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2-methylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid

2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2-methylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid (PubChem CID 161394483) has the molecular formula C32H44F4O16S4 and a molecular weight of 888.95 g/mol. Its IUPAC name is 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2-methylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2-methylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid
PubChem CID161394483
Molecular FormulaC32H44F4O16S4
Molecular Weight888.95 g/mol
Exact Mass888.14
IUPAC Name2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2-methylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid
SMILESCCC(CC(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(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H22O6S2.C14H22F4O10S2/c1-3-14(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;1-5-10(12(20)28-9(4)14(17,18)30(24,25)26)6-7(2)11(19)27-8(3)13(15,16)29(21,22)23/h4-11,13-14H,3,12H2,1-2H3,(H,19,20,21)(H,22,23,24);7-10H,5-6H2,1-4H3,(H,21,22,23)(H,24,25,26)
InChIKeyVTKMIRNYBPHXNZ-UHFFFAOYSA-N
XLogP5.73
TPSA270.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.95
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-methylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;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-methylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid?
The IUPAC name of 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2-methylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid (CID 161394483) is 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2-methylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;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-methylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid?
The canonical SMILES for 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2-methylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid is CCC(CC(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(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-methylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid?
The InChIKey is VTKMIRNYBPHXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6S2.C14H22F4O10S2/c1-3-14(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;1-5-10(12(20)28-9(4)14(17,18)30(24,25)26)6-7(2)11(19)27-8(3)13(15,16)29(21,22)23/h4-11,13-14H,3,12H2,1-2H3,(H,19,20,21)(H,22,23,24);7-10H,5-6H2,1-4H3,(H,21,22,23)(H,24,25,26).
What are the key properties of 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2-methylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid?
2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2-methylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid has a molecular weight of 888.95 g/mol, XLogP of 5.73, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-2-methylhexanoyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid is sourced from PubChem (CID 161394483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).