dec-1-ynyl(diphenyl)sulfanium tetrafluoroborate

C22H27BF4S — CID 11133350

IUPACdec-1-ynyl(diphenyl)sulfanium tetrafluoroborate
SMILESCCCCCCCCC#C[S+](c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C22H27S.BF4/c1-2-3-4-5-6-7-8-15-20-23(21-16-11-9-12-17-21)22-18-13-10-14-19-22;2-1(3,4)5/h9-14,16-19H,2-8H2,1H3;/q+1;-1
InChIKeyWFPDGUVLKXTNEG-UHFFFAOYSA-N
MW410.33 g/mol
LogP7.73
Rot. Bonds8

About dec-1-ynyl(diphenyl)sulfanium tetrafluoroborate

dec-1-ynyl(diphenyl)sulfanium tetrafluoroborate (PubChem CID 11133350) has the molecular formula C22H27BF4S and a molecular weight of 410.33 g/mol. Its IUPAC name is dec-1-ynyl(diphenyl)sulfanium tetrafluoroborate.

Molecular Properties

Compound Namedec-1-ynyl(diphenyl)sulfanium tetrafluoroborate
PubChem CID11133350
Molecular FormulaC22H27BF4S
Molecular Weight410.33 g/mol
Exact Mass410.19
IUPAC Namedec-1-ynyl(diphenyl)sulfanium tetrafluoroborate
SMILESCCCCCCCCC#C[S+](c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C22H27S.BF4/c1-2-3-4-5-6-7-8-15-20-23(21-16-11-9-12-17-21)22-18-13-10-14-19-22;2-1(3,4)5/h9-14,16-19H,2-8H2,1H3;/q+1;-1
InChIKeyWFPDGUVLKXTNEG-UHFFFAOYSA-N
XLogP7.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.33
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(oct-1-ynyl)benzene
CID 11087701
tridec-1-ynylbenzene
CID 19991064
ethane;non-1-ynylbenzene
CID 143616673
dec-3-ynylbenzene
CID 13130420
1-fluoro-2-tridec-1-ynylbenzene
CID 162401723
1,1'-biphenyl;hexadecane
CID 173308514
heptacosa-13,15-diynylbenzene
CID 175048871
1-oct-1-ynoxy-4-phenylbenzene
CID 135067254
2-[2-(2-hept-1-ynylphenyl)ethynyl]benzonitrile
CID 11077353
pentadec-2-ynyl(triphenyl)phosphanium
CID 21293733
dimethyl-oct-1-ynyl-phenylsilane
CID 13357120
henicos-8-yne
CID 22224321

Frequently Asked Questions

What is the IUPAC name of dec-1-ynyl(diphenyl)sulfanium tetrafluoroborate?
The IUPAC name of dec-1-ynyl(diphenyl)sulfanium tetrafluoroborate (CID 11133350) is dec-1-ynyl(diphenyl)sulfanium tetrafluoroborate.
What is the SMILES notation for dec-1-ynyl(diphenyl)sulfanium tetrafluoroborate?
The canonical SMILES for dec-1-ynyl(diphenyl)sulfanium tetrafluoroborate is CCCCCCCCC#C[S+](c1ccccc1)c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of dec-1-ynyl(diphenyl)sulfanium tetrafluoroborate?
The InChIKey is WFPDGUVLKXTNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27S.BF4/c1-2-3-4-5-6-7-8-15-20-23(21-16-11-9-12-17-21)22-18-13-10-14-19-22;2-1(3,4)5/h9-14,16-19H,2-8H2,1H3;/q+1;-1.
What are the key properties of dec-1-ynyl(diphenyl)sulfanium tetrafluoroborate?
dec-1-ynyl(diphenyl)sulfanium tetrafluoroborate has a molecular weight of 410.33 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dec-1-ynyl(diphenyl)sulfanium tetrafluoroborate is sourced from PubChem (CID 11133350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).