butyl(triphenyl)boranuide;dimethyl(phenacyl)sulfanium

C32H37BOS — CID 19047920

IUPACbutyl(triphenyl)boranuide;dimethyl(phenacyl)sulfanium
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C[S+](C)CC(=O)c1ccccc1
InChIInChI=1S/C22H24B.C10H13OS/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;1-12(2)8-10(11)9-6-4-3-5-7-9/h4-18H,2-3,19H2,1H3;3-7H,8H2,1-2H3/q-1;+1
InChIKeyFSJJWFROFBQWRH-UHFFFAOYSA-N
MW480.53 g/mol
LogP5.70
Rot. Bonds9

About butyl(triphenyl)boranuide;dimethyl(phenacyl)sulfanium

butyl(triphenyl)boranuide;dimethyl(phenacyl)sulfanium (PubChem CID 19047920) has the molecular formula C32H37BOS and a molecular weight of 480.53 g/mol. Its IUPAC name is butyl(triphenyl)boranuide;dimethyl(phenacyl)sulfanium.

Molecular Properties

Compound Namebutyl(triphenyl)boranuide;dimethyl(phenacyl)sulfanium
PubChem CID19047920
Molecular FormulaC32H37BOS
Molecular Weight480.53 g/mol
Exact Mass480.27
IUPAC Namebutyl(triphenyl)boranuide;dimethyl(phenacyl)sulfanium
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C[S+](C)CC(=O)c1ccccc1
InChIInChI=1S/C22H24B.C10H13OS/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;1-12(2)8-10(11)9-6-4-3-5-7-9/h4-18H,2-3,19H2,1H3;3-7H,8H2,1-2H3/q-1;+1
InChIKeyFSJJWFROFBQWRH-UHFFFAOYSA-N
XLogP5.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.70
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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Frequently Asked Questions

What is the IUPAC name of butyl(triphenyl)boranuide;dimethyl(phenacyl)sulfanium?
The IUPAC name of butyl(triphenyl)boranuide;dimethyl(phenacyl)sulfanium (CID 19047920) is butyl(triphenyl)boranuide;dimethyl(phenacyl)sulfanium.
What is the SMILES notation for butyl(triphenyl)boranuide;dimethyl(phenacyl)sulfanium?
The canonical SMILES for butyl(triphenyl)boranuide;dimethyl(phenacyl)sulfanium is CCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C[S+](C)CC(=O)c1ccccc1.
What is the InChIKey of butyl(triphenyl)boranuide;dimethyl(phenacyl)sulfanium?
The InChIKey is FSJJWFROFBQWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24B.C10H13OS/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;1-12(2)8-10(11)9-6-4-3-5-7-9/h4-18H,2-3,19H2,1H3;3-7H,8H2,1-2H3/q-1;+1.
What are the key properties of butyl(triphenyl)boranuide;dimethyl(phenacyl)sulfanium?
butyl(triphenyl)boranuide;dimethyl(phenacyl)sulfanium has a molecular weight of 480.53 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(triphenyl)boranuide;dimethyl(phenacyl)sulfanium is sourced from PubChem (CID 19047920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).