[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;bis([3-(2,2-dimethylcyclopentyl)-4-(2-fluorophenyl)phenyl]methanol);methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate

C96H109F7O9S — CID 159103000

About [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;bis([3-(2,2-dimethylcyclopentyl)-4-(2-fluorophenyl)phenyl]methanol);methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate

[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;bis([3-(2,2-dimethylcyclopentyl)-4-(2-fluorophenyl)phenyl]methanol);methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 159103000) has the molecular formula C96H109F7O9S and a molecular weight of 1571.97 g/mol. Its IUPAC name is [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;bis([3-(2,2-dimethylcyclopentyl)-4-(2-fluorophenyl)phenyl]methanol);methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

• Compound Name: [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;bis([3-(2,2-dimethylcyclopentyl)-4-(2-fluorophenyl)phenyl]methanol);methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate
• PubChem CID: 159103000
• Molecular Formula: C96H109F7O9S
• Molecular Weight: 1571.97 g/mol
• Exact Mass: 1570.77
• IUPAC Name: [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;bis([3-(2,2-dimethylcyclopentyl)-4-(2-fluorophenyl)phenyl]methanol);methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate
• SMILES: CC1(C)CCCC1c1cc(CO)ccc1-c1ccccc1F.CC1(C)CCCC1c1cc(CO)ccc1-c1ccccc1F.CC1(C)CCC[C@@H]1c1cc(CO)ccc1-c1ccccc1F.CC1(C)CCC[C@H]1c1cc(CO)ccc1-c1ccccc1F.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCCC2(C)C)c1
• InChI: InChI=1S/4C20H23FO.C16H17F3O5S/c4*1-20(2)11-5-7-18(20)17-12-14(13-22)9-10-15(17)16-6-3-4-8-19(16)21;1-15(2)8-4-5-12(15)11-9-10(14(20)23-3)6-7-13(11)24-25(21,22)16(17,18)19/h4*3-4,6,8-10,12,18,22H,5,7,11,13H2,1-2H3;5-7,9H,4,8H2,1-3H3/t2*18-;;;/m10.../s1
• InChIKey: KDNCRRBOFSGJEM-LDQRTPSOSA-N
• XLogP: 25.02
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1571.97
LogP ≤ 5	25.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;bis([3-(2,2-dimethylcyclopentyl)-4-(2-fluorophenyl)phenyl]methanol);methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?

The IUPAC name of [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;bis([3-(2,2-dimethylcyclopentyl)-4-(2-fluorophenyl)phenyl]methanol);methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate (CID 159103000) is [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;bis([3-(2,2-dimethylcyclopentyl)-4-(2-fluorophenyl)phenyl]methanol);methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate.

What is the SMILES notation for [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;bis([3-(2,2-dimethylcyclopentyl)-4-(2-fluorophenyl)phenyl]methanol);methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?

The canonical SMILES for [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;bis([3-(2,2-dimethylcyclopentyl)-4-(2-fluorophenyl)phenyl]methanol);methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate is CC1(C)CCCC1c1cc(CO)ccc1-c1ccccc1F.CC1(C)CCCC1c1cc(CO)ccc1-c1ccccc1F.CC1(C)CCC[C@@H]1c1cc(CO)ccc1-c1ccccc1F.CC1(C)CCC[C@H]1c1cc(CO)ccc1-c1ccccc1F.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCCC2(C)C)c1.

What is the InChIKey of [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;bis([3-(2,2-dimethylcyclopentyl)-4-(2-fluorophenyl)phenyl]methanol);methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?

The InChIKey is KDNCRRBOFSGJEM-LDQRTPSOSA-N. The full InChI is InChI=1S/4C20H23FO.C16H17F3O5S/c4*1-20(2)11-5-7-18(20)17-12-14(13-22)9-10-15(17)16-6-3-4-8-19(16)21;1-15(2)8-4-5-12(15)11-9-10(14(20)23-3)6-7-13(11)24-25(21,22)16(17,18)19/h4*3-4,6,8-10,12,18,22H,5,7,11,13H2,1-2H3;5-7,9H,4,8H2,1-3H3/t2*18-;;;/m10.../s1.

What are the key properties of [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;bis([3-(2,2-dimethylcyclopentyl)-4-(2-fluorophenyl)phenyl]methanol);methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate?

[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;bis([3-(2,2-dimethylcyclopentyl)-4-(2-fluorophenyl)phenyl]methanol);methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 1571.97 g/mol, XLogP of 25.02, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluorophenyl)phenyl]methanol;bis([3-(2,2-dimethylcyclopentyl)-4-(2-fluorophenyl)phenyl]methanol);methyl 3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 159103000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).