carboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C49H29BF24O3S — CID 139727820

IUPACcarboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCc1cccc([S+](CC(=O)O)CC(=O)c2ccccc2)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C17H16O3S/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-13-6-5-9-15(10-13)21(12-17(19)20)11-16(18)14-7-3-2-4-8-14/h1-12H;2-10H,11-12H2,1H3/q-1;/p+1
InChIKeySPONRYKLYYDLFF-UHFFFAOYSA-O
MW1164.60 g/mol
LogP14.15
Rot. Bonds10

About carboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

carboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139727820) has the molecular formula C49H29BF24O3S and a molecular weight of 1164.60 g/mol. Its IUPAC name is carboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namecarboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139727820
Molecular FormulaC49H29BF24O3S
Molecular Weight1164.60 g/mol
Exact Mass1164.15
IUPAC Namecarboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCc1cccc([S+](CC(=O)O)CC(=O)c2ccccc2)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C17H16O3S/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-13-6-5-9-15(10-13)21(12-17(19)20)11-16(18)14-7-3-2-4-8-14/h1-12H;2-10H,11-12H2,1H3/q-1;/p+1
InChIKeySPONRYKLYYDLFF-UHFFFAOYSA-O
XLogP14.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001164.60
LogP ≤ 514.15
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': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of carboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139727820) is carboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for carboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for carboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Cc1cccc([S+](CC(=O)O)CC(=O)c2ccccc2)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of carboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is SPONRYKLYYDLFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C17H16O3S/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-13-6-5-9-15(10-13)21(12-17(19)20)11-16(18)14-7-3-2-4-8-14/h1-12H;2-10H,11-12H2,1H3/q-1;/p+1.
What are the key properties of carboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
carboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1164.60 g/mol, XLogP of 14.15, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139727820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).