butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-diphenylsulfanium

C43H43BO2S — CID 18982276

IUPACbutyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-diphenylsulfanium
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.COc1ccc(C(=O)C[S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H24B.C21H19O2S/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;1-23-18-14-12-17(13-15-18)21(22)16-24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h4-18H,2-3,19H2,1H3;2-15H,16H2,1H3/q-1;+1
InChIKeyJNIZODDADXTKTI-UHFFFAOYSA-N
MW634.69 g/mol
LogP8.57
Rot. Bonds12

About butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-diphenylsulfanium

butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-diphenylsulfanium (PubChem CID 18982276) has the molecular formula C43H43BO2S and a molecular weight of 634.69 g/mol. Its IUPAC name is butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-diphenylsulfanium.

Molecular Properties

Compound Namebutyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-diphenylsulfanium
PubChem CID18982276
Molecular FormulaC43H43BO2S
Molecular Weight634.69 g/mol
Exact Mass634.31
IUPAC Namebutyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-diphenylsulfanium
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.COc1ccc(C(=O)C[S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H24B.C21H19O2S/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;1-23-18-14-12-17(13-15-18)21(22)16-24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h4-18H,2-3,19H2,1H3;2-15H,16H2,1H3/q-1;+1
InChIKeyJNIZODDADXTKTI-UHFFFAOYSA-N
XLogP8.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 58.57
H-Bond Donors ≤ 50
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 butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-diphenylsulfanium?
The IUPAC name of butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-diphenylsulfanium (CID 18982276) is butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-diphenylsulfanium.
What is the SMILES notation for butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-diphenylsulfanium?
The canonical SMILES for butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-diphenylsulfanium is CCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.COc1ccc(C(=O)C[S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-diphenylsulfanium?
The InChIKey is JNIZODDADXTKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24B.C21H19O2S/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;1-23-18-14-12-17(13-15-18)21(22)16-24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h4-18H,2-3,19H2,1H3;2-15H,16H2,1H3/q-1;+1.
What are the key properties of butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-diphenylsulfanium?
butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-diphenylsulfanium has a molecular weight of 634.69 g/mol, XLogP of 8.57, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-diphenylsulfanium is sourced from PubChem (CID 18982276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).