[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate;1-[3-tert-butyl-5-(6-hydroxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione;1,1,2,2,2-pentafluoroethanesulfonyl fluoride

C54H47F11N4O12S2 — CID 157441037

About [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate;1-[3-tert-butyl-5-(6-hydroxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione;1,1,2,2,2-pentafluoroethanesulfonyl fluoride

[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate;1-[3-tert-butyl-5-(6-hydroxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione;1,1,2,2,2-pentafluoroethanesulfonyl fluoride (PubChem CID 157441037) has the molecular formula C54H47F11N4O12S2 and a molecular weight of 1217.10 g/mol. Its IUPAC name is [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate;1-[3-tert-butyl-5-(6-hydroxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione;1,1,2,2,2-pentafluoroethanesulfonyl fluoride.

Molecular Properties

• Compound Name: [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate;1-[3-tert-butyl-5-(6-hydroxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione;1,1,2,2,2-pentafluoroethanesulfonyl fluoride
• PubChem CID: 157441037
• Molecular Formula: C54H47F11N4O12S2
• Molecular Weight: 1217.10 g/mol
• Exact Mass: 1216.25
• IUPAC Name: [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate;1-[3-tert-butyl-5-(6-hydroxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione;1,1,2,2,2-pentafluoroethanesulfonyl fluoride
• SMILES: COc1c(-c2ccc3cc(O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.COc1c(-c2ccc3cc(OS(=O)(=O)C(F)(F)C(F)(F)F)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.O=S(=O)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C27H23F5N2O6S.C25H24N2O4.C2F6O2S/c1-25(2,3)21-14-18(34-10-9-22(35)33-24(34)36)13-20(23(21)39-4)17-6-5-16-12-19(8-7-15(16)11-17)40-41(37,38)27(31,32)26(28,29)30;1-25(2,3)21-14-18(27-10-9-22(29)26-24(27)30)13-20(23(21)31-4)17-6-5-16-12-19(28)8-7-15(16)11-17;3-1(4,5)2(6,7)11(8,9)10/h5-14H,1-4H3,(H,33,35,36);5-14,28H,1-4H3,(H,26,29,30)
• InChIKey: BRRDQRVNTLZGIC-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 225.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.10
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate;1-[3-tert-butyl-5-(6-hydroxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione;1,1,2,2,2-pentafluoroethanesulfonyl fluoride?

The IUPAC name of [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate;1-[3-tert-butyl-5-(6-hydroxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione;1,1,2,2,2-pentafluoroethanesulfonyl fluoride (CID 157441037) is [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate;1-[3-tert-butyl-5-(6-hydroxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione;1,1,2,2,2-pentafluoroethanesulfonyl fluoride.

What is the SMILES notation for [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate;1-[3-tert-butyl-5-(6-hydroxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione;1,1,2,2,2-pentafluoroethanesulfonyl fluoride?

The canonical SMILES for [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate;1-[3-tert-butyl-5-(6-hydroxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione;1,1,2,2,2-pentafluoroethanesulfonyl fluoride is COc1c(-c2ccc3cc(O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.COc1c(-c2ccc3cc(OS(=O)(=O)C(F)(F)C(F)(F)F)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.O=S(=O)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate;1-[3-tert-butyl-5-(6-hydroxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione;1,1,2,2,2-pentafluoroethanesulfonyl fluoride?

The InChIKey is BRRDQRVNTLZGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N2O6S.C25H24N2O4.C2F6O2S/c1-25(2,3)21-14-18(34-10-9-22(35)33-24(34)36)13-20(23(21)39-4)17-6-5-16-12-19(8-7-15(16)11-17)40-41(37,38)27(31,32)26(28,29)30;1-25(2,3)21-14-18(27-10-9-22(29)26-24(27)30)13-20(23(21)31-4)17-6-5-16-12-19(28)8-7-15(16)11-17;3-1(4,5)2(6,7)11(8,9)10/h5-14H,1-4H3,(H,33,35,36);5-14,28H,1-4H3,(H,26,29,30);.

What are the key properties of [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate;1-[3-tert-butyl-5-(6-hydroxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione;1,1,2,2,2-pentafluoroethanesulfonyl fluoride?

[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate;1-[3-tert-butyl-5-(6-hydroxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione;1,1,2,2,2-pentafluoroethanesulfonyl fluoride has a molecular weight of 1217.10 g/mol, XLogP of 11.31, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate;1-[3-tert-butyl-5-(6-hydroxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione;1,1,2,2,2-pentafluoroethanesulfonyl fluoride is sourced from PubChem (CID 157441037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).