(3-carboxyphenyl)-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C40H15BF20O3S — CID 139727873

IUPAC(3-carboxyphenyl)-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC[S+](CC(=O)c1ccccc1)c1cccc(C(=O)O)c1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24BF20.C16H14O3S/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-20(11-15(17)12-6-3-2-4-7-12)14-9-5-8-13(10-14)16(18)19/h;2-10H,11H2,1H3/q-1;/p+1
InChIKeyYYVSYSAWDVTGSR-UHFFFAOYSA-O
MW966.40 g/mol
LogP8.72
Rot. Bonds9

About (3-carboxyphenyl)-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

(3-carboxyphenyl)-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139727873) has the molecular formula C40H15BF20O3S and a molecular weight of 966.40 g/mol. Its IUPAC name is (3-carboxyphenyl)-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name(3-carboxyphenyl)-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139727873
Molecular FormulaC40H15BF20O3S
Molecular Weight966.40 g/mol
Exact Mass966.05
IUPAC Name(3-carboxyphenyl)-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC[S+](CC(=O)c1ccccc1)c1cccc(C(=O)O)c1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24BF20.C16H14O3S/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-20(11-15(17)12-6-3-2-4-7-12)14-9-5-8-13(10-14)16(18)19/h;2-10H,11H2,1H3/q-1;/p+1
InChIKeyYYVSYSAWDVTGSR-UHFFFAOYSA-O
XLogP8.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.40
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-carboxyphenyl)-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of (3-carboxyphenyl)-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139727873) is (3-carboxyphenyl)-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for (3-carboxyphenyl)-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for (3-carboxyphenyl)-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is C[S+](CC(=O)c1ccccc1)c1cccc(C(=O)O)c1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of (3-carboxyphenyl)-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is YYVSYSAWDVTGSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C16H14O3S/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-20(11-15(17)12-6-3-2-4-7-12)14-9-5-8-13(10-14)16(18)19/h;2-10H,11H2,1H3/q-1;/p+1.
What are the key properties of (3-carboxyphenyl)-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
(3-carboxyphenyl)-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 966.40 g/mol, XLogP of 8.72, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxyphenyl)-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139727873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).