7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonate

C36H42F3O8S- — CID 177111921

About 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonate

7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonate (PubChem CID 177111921) has the molecular formula C36H42F3O8S- and a molecular weight of 691.78 g/mol. Its IUPAC name is 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonate.

Molecular Properties

• Compound Name: 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonate
• PubChem CID: 177111921
• Molecular Formula: C36H42F3O8S-
• Molecular Weight: 691.78 g/mol
• Exact Mass: 691.26
• IUPAC Name: 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonate
• SMILES: CC(C)C1(Oc2cc(C(=O)OC3C4CC5CC3CC(COc3ccc(S(=O)(=O)[O-])c6c3CCC6)(C5)C4)ccc2OC(F)(F)F)CCCC1
• InChI: InChI=1S/C36H43F3O8S/c1-21(2)35(12-3-4-13-35)46-30-16-23(8-9-29(30)47-36(37,38)39)33(40)45-32-24-14-22-15-25(32)19-34(17-22,18-24)20-44-28-10-11-31(48(41,42)43)27-7-5-6-26(27)28/h8-11,16,21-22,24-25,32H,3-7,12-15,17-20H2,1-2H3,(H,41,42,43)/p-1
• InChIKey: UQSIUEHPHVIOOG-UHFFFAOYSA-M
• XLogP: 7.76
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.78
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonate?

The IUPAC name of 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonate (CID 177111921) is 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonate.

What is the SMILES notation for 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonate?

The canonical SMILES for 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonate is CC(C)C1(Oc2cc(C(=O)OC3C4CC5CC3CC(COc3ccc(S(=O)(=O)[O-])c6c3CCC6)(C5)C4)ccc2OC(F)(F)F)CCCC1.

What is the InChIKey of 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonate?

The InChIKey is UQSIUEHPHVIOOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H43F3O8S/c1-21(2)35(12-3-4-13-35)46-30-16-23(8-9-29(30)47-36(37,38)39)33(40)45-32-24-14-22-15-25(32)19-34(17-22,18-24)20-44-28-10-11-31(48(41,42)43)27-7-5-6-26(27)28/h8-11,16,21-22,24-25,32H,3-7,12-15,17-20H2,1-2H3,(H,41,42,43)/p-1.

What are the key properties of 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonate?

7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonate has a molecular weight of 691.78 g/mol, XLogP of 7.76, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxy-1-adamantyl]methoxy]-2,3-dihydro-1H-indene-4-sulfonate is sourced from PubChem (CID 177111921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).