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

C50H72F4O20S4 — CID 159333588

IUPAC2-[4-[4-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-1-methylcyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-4-methylcyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC1(C)CCC(C(=O)OC(C)C(F)(F)S(=O)(=O)O)CC1)C(=O)OC1(C)CCC(C(=O)OC(C)C(F)(F)S(=O)(=O)O)CC1.CCC(CC(C)c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C32H50F4O14S2.C18H22O6S2/c1-9-28(6,26(40)50-30(8)16-12-22(13-17-30)24(38)48-20(3)32(35,36)52(44,45)46)18-27(4,5)25(39)49-29(7)14-10-21(11-15-29)23(37)47-19(2)31(33,34)51(41,42)43;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/h19-22H,9-18H2,1-8H3,(H,41,42,43)(H,44,45,46);4-11,13-14H,3,12H2,1-2H3,(H,19,20,21)(H,22,23,24)
InChIKeyLFGCIRZHUBFKTR-UHFFFAOYSA-N
MW1197.37 g/mol
LogP9.50
Rot. Bonds22

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

2-[4-[4-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-1-methylcyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-4-methylcyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid (PubChem CID 159333588) has the molecular formula C50H72F4O20S4 and a molecular weight of 1197.37 g/mol. Its IUPAC name is 2-[4-[4-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-1-methylcyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-4-methylcyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-1-methylcyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-4-methylcyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid
PubChem CID159333588
Molecular FormulaC50H72F4O20S4
Molecular Weight1197.37 g/mol
Exact Mass1196.34
IUPAC Name2-[4-[4-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-1-methylcyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-4-methylcyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC1(C)CCC(C(=O)OC(C)C(F)(F)S(=O)(=O)O)CC1)C(=O)OC1(C)CCC(C(=O)OC(C)C(F)(F)S(=O)(=O)O)CC1.CCC(CC(C)c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C32H50F4O14S2.C18H22O6S2/c1-9-28(6,26(40)50-30(8)16-12-22(13-17-30)24(38)48-20(3)32(35,36)52(44,45)46)18-27(4,5)25(39)49-29(7)14-10-21(11-15-29)23(37)47-19(2)31(33,34)51(41,42)43;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/h19-22H,9-18H2,1-8H3,(H,41,42,43)(H,44,45,46);4-11,13-14H,3,12H2,1-2H3,(H,19,20,21)(H,22,23,24)
InChIKeyLFGCIRZHUBFKTR-UHFFFAOYSA-N
XLogP9.50
TPSA322.68 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.37
LogP ≤ 59.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-[4-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-1-methylcyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-4-methylcyclohexanecarbonyl]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-[4-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-1-methylcyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-4-methylcyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid?
The IUPAC name of 2-[4-[4-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-1-methylcyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-4-methylcyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid (CID 159333588) is 2-[4-[4-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-1-methylcyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-4-methylcyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[4-[4-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-1-methylcyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-4-methylcyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid?
The canonical SMILES for 2-[4-[4-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-1-methylcyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-4-methylcyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid is CCC(C)(CC(C)(C)C(=O)OC1(C)CCC(C(=O)OC(C)C(F)(F)S(=O)(=O)O)CC1)C(=O)OC1(C)CCC(C(=O)OC(C)C(F)(F)S(=O)(=O)O)CC1.CCC(CC(C)c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-[4-[4-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-1-methylcyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-4-methylcyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid?
The InChIKey is LFGCIRZHUBFKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50F4O14S2.C18H22O6S2/c1-9-28(6,26(40)50-30(8)16-12-22(13-17-30)24(38)48-20(3)32(35,36)52(44,45)46)18-27(4,5)25(39)49-29(7)14-10-21(11-15-29)23(37)47-19(2)31(33,34)51(41,42)43;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/h19-22H,9-18H2,1-8H3,(H,41,42,43)(H,44,45,46);4-11,13-14H,3,12H2,1-2H3,(H,19,20,21)(H,22,23,24).
What are the key properties of 2-[4-[4-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-1-methylcyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-4-methylcyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid?
2-[4-[4-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-1-methylcyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-4-methylcyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid has a molecular weight of 1197.37 g/mol, XLogP of 9.50, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxycarbonyl-1-methylcyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoyl]oxy-4-methylcyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid;4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid is sourced from PubChem (CID 159333588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).