[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C29H23F9N2O6S — CID 56640669

IUPAC[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1c(-c2ccc3cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C29H23F9N2O6S/c1-25(2,3)21-14-18(40-10-9-22(41)39-24(40)42)13-20(23(21)45-4)17-6-5-16-12-19(8-7-15(16)11-17)46-47(43,44)29(37,38)27(32,33)26(30,31)28(34,35)36/h5-14H,1-4H3,(H,39,41,42)
InChIKeyIBGMDKHTDOHIKB-UHFFFAOYSA-N
MW698.56 g/mol
LogP6.79
Rot. Bonds8

About [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 56640669) has the molecular formula C29H23F9N2O6S and a molecular weight of 698.56 g/mol. Its IUPAC name is [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID56640669
Molecular FormulaC29H23F9N2O6S
Molecular Weight698.56 g/mol
Exact Mass698.11
IUPAC Name[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1c(-c2ccc3cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C29H23F9N2O6S/c1-25(2,3)21-14-18(40-10-9-22(41)39-24(40)42)13-20(23(21)45-4)17-6-5-16-12-19(8-7-15(16)11-17)46-47(43,44)29(37,38)27(32,33)26(30,31)28(34,35)36/h5-14H,1-4H3,(H,39,41,42)
InChIKeyIBGMDKHTDOHIKB-UHFFFAOYSA-N
XLogP6.79
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.56
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 56640669) is [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COc1c(-c2ccc3cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is IBGMDKHTDOHIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F9N2O6S/c1-25(2,3)21-14-18(40-10-9-22(41)39-24(40)42)13-20(23(21)45-4)17-6-5-16-12-19(8-7-15(16)11-17)46-47(43,44)29(37,38)27(32,33)26(30,31)28(34,35)36/h5-14H,1-4H3,(H,39,41,42).
What are the key properties of [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 698.56 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 56640669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).