2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid

C66H56F10O26S6 — CID 159720483

About 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid

2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid (PubChem CID 159720483) has the molecular formula C66H56F10O26S6 and a molecular weight of 1647.53 g/mol. Its IUPAC name is 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid
• PubChem CID: 159720483
• Molecular Formula: C66H56F10O26S6
• Molecular Weight: 1647.53 g/mol
• Exact Mass: 1646.12
• IUPAC Name: 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid
• SMILES: COc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)O)cc1.O=C(CSc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(OCC(F)(F)S(=O)(=O)O)c1c2ccccc2cc2ccccc12.O=C(OCC(F)(F)S(=O)(=O)O)c1ccc(-c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)c1ccc2ccccc2c1
• InChI: InChI=1S/C17H12F2O5S.C15H12F2O5S.C13H10F2O5S.C11H12F2O6S.C10H10F2O5S2/c18-17(19,25(21,22)23)10-24-16(20)15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15;16-15(17,23(19,20)21)10-22-14(18)13-8-6-12(7-9-13)11-4-2-1-3-5-11;14-13(15,21(17,18)19)8-20-12(16)11-6-5-9-3-1-2-4-10(9)7-11;1-18-9-4-2-8(3-5-9)6-10(14)19-7-11(12,13)20(15,16)17;11-10(12,19(14,15)16)7-17-9(13)6-18-8-4-2-1-3-5-8/h1-9H,10H2,(H,21,22,23);1-9H,10H2,(H,19,20,21);1-7H,8H2,(H,17,18,19);2-5H,6-7H2,1H3,(H,15,16,17);1-5H,6-7H2,(H,14,15,16)
• InChIKey: MZYVYILHMWVCQZ-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 412.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1647.53
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid?

The IUPAC name of 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid (CID 159720483) is 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid.

What is the SMILES notation for 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid?

The canonical SMILES for 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid is COc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)O)cc1.O=C(CSc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(OCC(F)(F)S(=O)(=O)O)c1c2ccccc2cc2ccccc12.O=C(OCC(F)(F)S(=O)(=O)O)c1ccc(-c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)c1ccc2ccccc2c1.

What is the InChIKey of 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid?

The InChIKey is MZYVYILHMWVCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2O5S.C15H12F2O5S.C13H10F2O5S.C11H12F2O6S.C10H10F2O5S2/c18-17(19,25(21,22)23)10-24-16(20)15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15;16-15(17,23(19,20)21)10-22-14(18)13-8-6-12(7-9-13)11-4-2-1-3-5-11;14-13(15,21(17,18)19)8-20-12(16)11-6-5-9-3-1-2-4-10(9)7-11;1-18-9-4-2-8(3-5-9)6-10(14)19-7-11(12,13)20(15,16)17;11-10(12,19(14,15)16)7-17-9(13)6-18-8-4-2-1-3-5-8/h1-9H,10H2,(H,21,22,23);1-9H,10H2,(H,19,20,21);1-7H,8H2,(H,17,18,19);2-5H,6-7H2,1H3,(H,15,16,17);1-5H,6-7H2,(H,14,15,16).

What are the key properties of 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid?

2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid has a molecular weight of 1647.53 g/mol, XLogP of 12.16, 25 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid is sourced from PubChem (CID 159720483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).