(3-methyl-1-bicyclo[1.1.1]pentanyl)methanol;methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate;4-(trifluoromethyl)benzenesulfonyl chloride

C40H50ClF6NO10S2 — CID 159163032

About (3-methyl-1-bicyclo[1.1.1]pentanyl)methanol;methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate;4-(trifluoromethyl)benzenesulfonyl chloride

(3-methyl-1-bicyclo[1.1.1]pentanyl)methanol;methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate;4-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 159163032) has the molecular formula C40H50ClF6NO10S2 and a molecular weight of 918.41 g/mol. Its IUPAC name is (3-methyl-1-bicyclo[1.1.1]pentanyl)methanol;methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate;4-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

• Compound Name: (3-methyl-1-bicyclo[1.1.1]pentanyl)methanol;methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate;4-(trifluoromethyl)benzenesulfonyl chloride
• PubChem CID: 159163032
• Molecular Formula: C40H50ClF6NO10S2
• Molecular Weight: 918.41 g/mol
• Exact Mass: 917.25
• IUPAC Name: (3-methyl-1-bicyclo[1.1.1]pentanyl)methanol;methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate;4-(trifluoromethyl)benzenesulfonyl chloride
• SMILES: CC(C)(C)OC(=O)NC12CC(COS(=O)(=O)c3ccc(C(F)(F)F)cc3)(C1)C2.CC12CC(CO)(C1)C2.COC(=O)C12CC(C)(C1)C2.O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C18H22F3NO5S.C8H12O2.C7H4ClF3O2S.C7H12O/c1-15(2,3)27-14(23)22-17-8-16(9-17,10-17)11-26-28(24,25)13-6-4-12(5-7-13)18(19,20)21;1-7-3-8(4-7,5-7)6(9)10-2;8-14(12,13)6-3-1-5(2-4-6)7(9,10)11;1-6-2-7(3-6,4-6)5-8/h4-7H,8-11H2,1-3H3,(H,22,23);3-5H2,1-2H3;1-4H;8H,2-5H2,1H3
• InChIKey: KKSUWGRCLBFDJF-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 162.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.41
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-bicyclo[1.1.1]pentanyl)methanol;methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate;4-(trifluoromethyl)benzenesulfonyl chloride?

The IUPAC name of (3-methyl-1-bicyclo[1.1.1]pentanyl)methanol;methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate;4-(trifluoromethyl)benzenesulfonyl chloride (CID 159163032) is (3-methyl-1-bicyclo[1.1.1]pentanyl)methanol;methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate;4-(trifluoromethyl)benzenesulfonyl chloride.

What is the SMILES notation for (3-methyl-1-bicyclo[1.1.1]pentanyl)methanol;methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate;4-(trifluoromethyl)benzenesulfonyl chloride?

The canonical SMILES for (3-methyl-1-bicyclo[1.1.1]pentanyl)methanol;methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate;4-(trifluoromethyl)benzenesulfonyl chloride is CC(C)(C)OC(=O)NC12CC(COS(=O)(=O)c3ccc(C(F)(F)F)cc3)(C1)C2.CC12CC(CO)(C1)C2.COC(=O)C12CC(C)(C1)C2.O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (3-methyl-1-bicyclo[1.1.1]pentanyl)methanol;methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate;4-(trifluoromethyl)benzenesulfonyl chloride?

The InChIKey is KKSUWGRCLBFDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO5S.C8H12O2.C7H4ClF3O2S.C7H12O/c1-15(2,3)27-14(23)22-17-8-16(9-17,10-17)11-26-28(24,25)13-6-4-12(5-7-13)18(19,20)21;1-7-3-8(4-7,5-7)6(9)10-2;8-14(12,13)6-3-1-5(2-4-6)7(9,10)11;1-6-2-7(3-6,4-6)5-8/h4-7H,8-11H2,1-3H3,(H,22,23);3-5H2,1-2H3;1-4H;8H,2-5H2,1H3.

What are the key properties of (3-methyl-1-bicyclo[1.1.1]pentanyl)methanol;methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate;4-(trifluoromethyl)benzenesulfonyl chloride?

(3-methyl-1-bicyclo[1.1.1]pentanyl)methanol;methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate;4-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 918.41 g/mol, XLogP of 9.01, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-1-bicyclo[1.1.1]pentanyl)methanol;methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate;4-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 159163032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).