2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid

C95H83F17O42S9 — CID 158597317

About 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic 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-(3-fluorobenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid (PubChem CID 158597317) has the molecular formula C95H83F17O42S9 and a molecular weight of 2508.24 g/mol. Its IUPAC name is 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic 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-(3-fluorobenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid
• PubChem CID: 158597317
• Molecular Formula: C95H83F17O42S9
• Molecular Weight: 2508.24 g/mol
• Exact Mass: 2506.16
• IUPAC Name: 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic 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(COc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(CSc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(Cc1ccccc1)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.O=C(OCC(F)(F)S(=O)(=O)O)c1cccc(F)c1
• InChI: InChI=1S/C17H12F2O5S.C15H12F2O5S.C13H10F2O5S.C11H12F2O6S.C10H10F2O6S.C10H10F2O5S2.C10H10F2O5S.C9H7F3O5S/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)7-18-9(13)6-17-8-4-2-1-3-5-8;11-10(12,19(14,15)16)7-17-9(13)6-18-8-4-2-1-3-5-8;11-10(12,18(14,15)16)7-17-9(13)6-8-4-2-1-3-5-8;10-7-3-1-2-6(4-7)8(13)17-5-9(11,12)18(14,15)16/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);2*1-5H,6-7H2,(H,14,15,16);1-5H,6-7H2,(H,14,15,16);1-4H,5H2,(H,14,15,16)
• InChIKey: HVERLLSSKTUBHE-UHFFFAOYSA-N
• XLogP: 15.97
• TPSA: 663.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 40
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2508.24
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

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-(3-fluorobenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic 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-(3-fluorobenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid (CID 158597317) is 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic 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-(3-fluorobenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic 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-(3-fluorobenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic 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(COc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(CSc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(Cc1ccccc1)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.O=C(OCC(F)(F)S(=O)(=O)O)c1cccc(F)c1.

What is the InChIKey of 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid?

The InChIKey is HVERLLSSKTUBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2O5S.C15H12F2O5S.C13H10F2O5S.C11H12F2O6S.C10H10F2O6S.C10H10F2O5S2.C10H10F2O5S.C9H7F3O5S/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)7-18-9(13)6-17-8-4-2-1-3-5-8;11-10(12,19(14,15)16)7-17-9(13)6-18-8-4-2-1-3-5-8;11-10(12,18(14,15)16)7-17-9(13)6-8-4-2-1-3-5-8;10-7-3-1-2-6(4-7)8(13)17-5-9(11,12)18(14,15)16/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);2*1-5H,6-7H2,(H,14,15,16);1-5H,6-7H2,(H,14,15,16);1-4H,5H2,(H,14,15,16).

What are the key properties of 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic 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-(3-fluorobenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid has a molecular weight of 2508.24 g/mol, XLogP of 15.97, 40 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid is sourced from PubChem (CID 158597317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).