sodium;2-(adamantane-2-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(tert-butyl 2-(4-benzhydrylphenoxy)acetate);trifluoromethanesulfonate

C77H87F7NaO19S3- — CID 157357930

About sodium;2-(adamantane-2-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(tert-butyl 2-(4-benzhydrylphenoxy)acetate);trifluoromethanesulfonate

sodium;2-(adamantane-2-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(tert-butyl 2-(4-benzhydrylphenoxy)acetate);trifluoromethanesulfonate (PubChem CID 157357930) has the molecular formula C77H87F7NaO19S3- and a molecular weight of 1568.70 g/mol. Its IUPAC name is sodium;2-(adamantane-2-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(tert-butyl 2-(4-benzhydrylphenoxy)acetate);trifluoromethanesulfonate.

Molecular Properties

• Compound Name: sodium;2-(adamantane-2-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(tert-butyl 2-(4-benzhydrylphenoxy)acetate);trifluoromethanesulfonate
• PubChem CID: 157357930
• Molecular Formula: C77H87F7NaO19S3-
• Molecular Weight: 1568.70 g/mol
• Exact Mass: 1567.48
• IUPAC Name: sodium;2-(adamantane-2-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(tert-butyl 2-(4-benzhydrylphenoxy)acetate);trifluoromethanesulfonate
• SMILES: CC(C)(C)OC(=O)COc1ccc(C(c2ccccc2)c2ccccc2)cc1.CC(C)(C)OC(=O)COc1ccc(C(c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C1C2CC3CC(C2)CC1C3.O=S(=O)([O-])C(F)(F)F.[Na+]
• InChI: InChI=1S/2C25H26O3.2C13H18F2O5S.CHF3O3S.Na/c2*1-25(2,3)28-23(26)18-27-22-16-14-21(15-17-22)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)6-20-12(16)11-9-2-7-1-8(4-9)5-10(11)3-7;2-1(3,4)8(5,6)7;/h2*4-17,24H,18H2,1-3H3;8-10H,1-7H2,(H,17,18,19);7-11H,1-6H2,(H,17,18,19);(H,5,6,7);/q;;;;;+1/p-2
• InChIKey: BIHPMGRBINUUTK-UHFFFAOYSA-L
• XLogP: 12.20
• TPSA: 292.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1568.70
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;2-(adamantane-2-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(tert-butyl 2-(4-benzhydrylphenoxy)acetate);trifluoromethanesulfonate?

The IUPAC name of sodium;2-(adamantane-2-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(tert-butyl 2-(4-benzhydrylphenoxy)acetate);trifluoromethanesulfonate (CID 157357930) is sodium;2-(adamantane-2-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(tert-butyl 2-(4-benzhydrylphenoxy)acetate);trifluoromethanesulfonate.

What is the SMILES notation for sodium;2-(adamantane-2-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(tert-butyl 2-(4-benzhydrylphenoxy)acetate);trifluoromethanesulfonate?

The canonical SMILES for sodium;2-(adamantane-2-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(tert-butyl 2-(4-benzhydrylphenoxy)acetate);trifluoromethanesulfonate is CC(C)(C)OC(=O)COc1ccc(C(c2ccccc2)c2ccccc2)cc1.CC(C)(C)OC(=O)COc1ccc(C(c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C1C2CC3CC(C2)CC1C3.O=S(=O)([O-])C(F)(F)F.[Na+].

What is the InChIKey of sodium;2-(adamantane-2-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(tert-butyl 2-(4-benzhydrylphenoxy)acetate);trifluoromethanesulfonate?

The InChIKey is BIHPMGRBINUUTK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H26O3.2C13H18F2O5S.CHF3O3S.Na/c2*1-25(2,3)28-23(26)18-27-22-16-14-21(15-17-22)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)6-20-12(16)11-9-2-7-1-8(4-9)5-10(11)3-7;2-1(3,4)8(5,6)7;/h2*4-17,24H,18H2,1-3H3;8-10H,1-7H2,(H,17,18,19);7-11H,1-6H2,(H,17,18,19);(H,5,6,7);/q;;;;;+1/p-2.

What are the key properties of sodium;2-(adamantane-2-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(tert-butyl 2-(4-benzhydrylphenoxy)acetate);trifluoromethanesulfonate?

sodium;2-(adamantane-2-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(tert-butyl 2-(4-benzhydrylphenoxy)acetate);trifluoromethanesulfonate has a molecular weight of 1568.70 g/mol, XLogP of 12.20, 20 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-(adamantane-2-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(tert-butyl 2-(4-benzhydrylphenoxy)acetate);trifluoromethanesulfonate is sourced from PubChem (CID 157357930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).