4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid;3,3,3-trifluoro-2-[3-[2,2,4-trimethyl-4-[[3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxycarbonyl-1-adamantyl]oxycarbonyl]hexanoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonic acid

C56H74F6O20S4 — CID 160714660

About 4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid;3,3,3-trifluoro-2-[3-[2,2,4-trimethyl-4-[[3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxycarbonyl-1-adamantyl]oxycarbonyl]hexanoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonic acid

4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid;3,3,3-trifluoro-2-[3-[2,2,4-trimethyl-4-[[3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxycarbonyl-1-adamantyl]oxycarbonyl]hexanoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 160714660) has the molecular formula C56H74F6O20S4 and a molecular weight of 1309.44 g/mol. Its IUPAC name is 4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid;3,3,3-trifluoro-2-[3-[2,2,4-trimethyl-4-[[3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxycarbonyl-1-adamantyl]oxycarbonyl]hexanoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid;3,3,3-trifluoro-2-[3-[2,2,4-trimethyl-4-[[3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxycarbonyl-1-adamantyl]oxycarbonyl]hexanoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonic acid
• PubChem CID: 160714660
• Molecular Formula: C56H74F6O20S4
• Molecular Weight: 1309.44 g/mol
• Exact Mass: 1308.36
• IUPAC Name: 4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid;3,3,3-trifluoro-2-[3-[2,2,4-trimethyl-4-[[3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxycarbonyl-1-adamantyl]oxycarbonyl]hexanoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonic acid
• SMILES: CCC(C)(CC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2.CCC(CC(C)c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C38H52F6O14S2.C18H22O6S2/c1-5-32(4,28(46)58-36-14-23-7-24(15-36)11-34(10-23,20-36)30(48)56-26(38(42,43)44)17-60(52,53)54)18-31(2,3)27(45)57-35-12-21-6-22(13-35)9-33(8-21,19-35)29(47)55-25(37(39,40)41)16-59(49,50)51;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/h21-26H,5-20H2,1-4H3,(H,49,50,51)(H,52,53,54);4-11,13-14H,3,12H2,1-2H3,(H,19,20,21)(H,22,23,24)
• InChIKey: RSHSUMSBFPPPRT-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 322.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.44
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid;3,3,3-trifluoro-2-[3-[2,2,4-trimethyl-4-[[3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxycarbonyl-1-adamantyl]oxycarbonyl]hexanoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonic acid?

The IUPAC name of 4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid;3,3,3-trifluoro-2-[3-[2,2,4-trimethyl-4-[[3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxycarbonyl-1-adamantyl]oxycarbonyl]hexanoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonic acid (CID 160714660) is 4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid;3,3,3-trifluoro-2-[3-[2,2,4-trimethyl-4-[[3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxycarbonyl-1-adamantyl]oxycarbonyl]hexanoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid;3,3,3-trifluoro-2-[3-[2,2,4-trimethyl-4-[[3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxycarbonyl-1-adamantyl]oxycarbonyl]hexanoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid;3,3,3-trifluoro-2-[3-[2,2,4-trimethyl-4-[[3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxycarbonyl-1-adamantyl]oxycarbonyl]hexanoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonic acid is CCC(C)(CC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C3)C2.CCC(CC(C)c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid;3,3,3-trifluoro-2-[3-[2,2,4-trimethyl-4-[[3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxycarbonyl-1-adamantyl]oxycarbonyl]hexanoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonic acid?

The InChIKey is RSHSUMSBFPPPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52F6O14S2.C18H22O6S2/c1-5-32(4,28(46)58-36-14-23-7-24(15-36)11-34(10-23,20-36)30(48)56-26(38(42,43)44)17-60(52,53)54)18-31(2,3)27(45)57-35-12-21-6-22(13-35)9-33(8-21,19-35)29(47)55-25(37(39,40)41)16-59(49,50)51;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/h21-26H,5-20H2,1-4H3,(H,49,50,51)(H,52,53,54);4-11,13-14H,3,12H2,1-2H3,(H,19,20,21)(H,22,23,24).

What are the key properties of 4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid;3,3,3-trifluoro-2-[3-[2,2,4-trimethyl-4-[[3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxycarbonyl-1-adamantyl]oxycarbonyl]hexanoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonic acid?

4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid;3,3,3-trifluoro-2-[3-[2,2,4-trimethyl-4-[[3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxycarbonyl-1-adamantyl]oxycarbonyl]hexanoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 1309.44 g/mol, XLogP of 10.17, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-sulfophenyl)hexan-2-yl]benzenesulfonic acid;3,3,3-trifluoro-2-[3-[2,2,4-trimethyl-4-[[3-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxycarbonyl-1-adamantyl]oxycarbonyl]hexanoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 160714660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).