butyl-phenoxy-phenylsulfanium;butyl(triphenyl)boranuide

C38H43BOS — CID 19047905

IUPACbutyl-phenoxy-phenylsulfanium;butyl(triphenyl)boranuide
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CCCC[S+](Oc1ccccc1)c1ccccc1
InChIInChI=1S/C22H24B.C16H19OS/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;1-2-3-14-18(16-12-8-5-9-13-16)17-15-10-6-4-7-11-15/h4-18H,2-3,19H2,1H3;4-13H,2-3,14H2,1H3/q-1;+1
InChIKeyVWWBMDXSBWMOOJ-UHFFFAOYSA-N
MW558.64 g/mol
LogP8.41
Rot. Bonds12

About butyl-phenoxy-phenylsulfanium;butyl(triphenyl)boranuide

butyl-phenoxy-phenylsulfanium;butyl(triphenyl)boranuide (PubChem CID 19047905) has the molecular formula C38H43BOS and a molecular weight of 558.64 g/mol. Its IUPAC name is butyl-phenoxy-phenylsulfanium;butyl(triphenyl)boranuide.

Molecular Properties

Compound Namebutyl-phenoxy-phenylsulfanium;butyl(triphenyl)boranuide
PubChem CID19047905
Molecular FormulaC38H43BOS
Molecular Weight558.64 g/mol
Exact Mass558.31
IUPAC Namebutyl-phenoxy-phenylsulfanium;butyl(triphenyl)boranuide
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CCCC[S+](Oc1ccccc1)c1ccccc1
InChIInChI=1S/C22H24B.C16H19OS/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;1-2-3-14-18(16-12-8-5-9-13-16)17-15-10-6-4-7-11-15/h4-18H,2-3,19H2,1H3;4-13H,2-3,14H2,1H3/q-1;+1
InChIKeyVWWBMDXSBWMOOJ-UHFFFAOYSA-N
XLogP8.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

lithium butyl(triphenyl)boranuide
CID 23668465
butyl(triphenyl)boranuide;ethoxy-methyl-phenylsulfanium
CID 19047913
butyl(triphenyl)boranuide;diphenyliodanium
CID 10962913
benzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide
CID 18982460
butyl(triphenyl)boranuide;trifluoromethanesulfonic acid
CID 171925808
butyl(triphenyl)boranuide;2-hydroxyethyl(dimethyl)azanium
CID 140843246
lithium butyl-tris(4-methoxyphenyl)boranuide
CID 139652579
butyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium
CID 139642196
butyl-tris(4-methylphenyl)boranuide
CID 18400281
magnesium bis(butyl(trinaphthalen-2-yl)boranuide)
CID 19598559
(3-fluorophenyl)-hexyl-diphenylboranuide
CID 176748764
butyl-tris(3-methylphenyl)boranuide
CID 139835830

Frequently Asked Questions

What is the IUPAC name of butyl-phenoxy-phenylsulfanium;butyl(triphenyl)boranuide?
The IUPAC name of butyl-phenoxy-phenylsulfanium;butyl(triphenyl)boranuide (CID 19047905) is butyl-phenoxy-phenylsulfanium;butyl(triphenyl)boranuide.
What is the SMILES notation for butyl-phenoxy-phenylsulfanium;butyl(triphenyl)boranuide?
The canonical SMILES for butyl-phenoxy-phenylsulfanium;butyl(triphenyl)boranuide is CCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CCCC[S+](Oc1ccccc1)c1ccccc1.
What is the InChIKey of butyl-phenoxy-phenylsulfanium;butyl(triphenyl)boranuide?
The InChIKey is VWWBMDXSBWMOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24B.C16H19OS/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;1-2-3-14-18(16-12-8-5-9-13-16)17-15-10-6-4-7-11-15/h4-18H,2-3,19H2,1H3;4-13H,2-3,14H2,1H3/q-1;+1.
What are the key properties of butyl-phenoxy-phenylsulfanium;butyl(triphenyl)boranuide?
butyl-phenoxy-phenylsulfanium;butyl(triphenyl)boranuide has a molecular weight of 558.64 g/mol, XLogP of 8.41, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-phenoxy-phenylsulfanium;butyl(triphenyl)boranuide is sourced from PubChem (CID 19047905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).