3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid

C28H32F6O8S — CID 129102840

About 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid

3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid (PubChem CID 129102840) has the molecular formula C28H32F6O8S and a molecular weight of 642.61 g/mol. Its IUPAC name is 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid
• PubChem CID: 129102840
• Molecular Formula: C28H32F6O8S
• Molecular Weight: 642.61 g/mol
• Exact Mass: 642.17
• IUPAC Name: 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid
• SMILES: O=C(OCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)OC2CCC(C(O)(C(F)(F)F)C(F)(F)F)CC2)cc(S(=O)(=O)O)c1
• InChI: InChI=1S/C28H32F6O8S/c29-27(30,31)26(37,28(32,33)34)20-1-3-21(4-2-20)42-24(36)19-8-18(9-22(10-19)43(38,39)40)23(35)41-14-25-11-15-5-16(12-25)7-17(6-15)13-25/h8-10,15-17,20-21,37H,1-7,11-14H2,(H,38,39,40)
• InChIKey: GHHYCYXJLZNUMY-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.61
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?

The IUPAC name of 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid (CID 129102840) is 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid.

What is the SMILES notation for 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?

The canonical SMILES for 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid is O=C(OCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)OC2CCC(C(O)(C(F)(F)F)C(F)(F)F)CC2)cc(S(=O)(=O)O)c1.

What is the InChIKey of 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?

The InChIKey is GHHYCYXJLZNUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6O8S/c29-27(30,31)26(37,28(32,33)34)20-1-3-21(4-2-20)42-24(36)19-8-18(9-22(10-19)43(38,39)40)23(35)41-14-25-11-15-5-16(12-25)7-17(6-15)13-25/h8-10,15-17,20-21,37H,1-7,11-14H2,(H,38,39,40).

What are the key properties of 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?

3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid has a molecular weight of 642.61 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid is sourced from PubChem (CID 129102840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).