(5-methoxy-5-oxo-1-phenylpentyl)-methyl-propan-2-ylsulfanium tetrafluoroborate

C16H25BF4O2S — CID 140759647

IUPAC(5-methoxy-5-oxo-1-phenylpentyl)-methyl-propan-2-ylsulfanium tetrafluoroborate
SMILESCOC(=O)CCCC(c1ccccc1)[S+](C)C(C)C.F[B-](F)(F)F
InChIInChI=1S/C16H25O2S.BF4/c1-13(2)19(4)15(11-8-12-16(17)18-3)14-9-6-5-7-10-14;2-1(3,4)5/h5-7,9-10,13,15H,8,11-12H2,1-4H3;/q+1;-1
InChIKeyVKAPYANVIIZRFB-UHFFFAOYSA-N
MW368.25 g/mol
LogP5.03
Rot. Bonds7

About (5-methoxy-5-oxo-1-phenylpentyl)-methyl-propan-2-ylsulfanium tetrafluoroborate

(5-methoxy-5-oxo-1-phenylpentyl)-methyl-propan-2-ylsulfanium tetrafluoroborate (PubChem CID 140759647) has the molecular formula C16H25BF4O2S and a molecular weight of 368.25 g/mol. Its IUPAC name is (5-methoxy-5-oxo-1-phenylpentyl)-methyl-propan-2-ylsulfanium tetrafluoroborate.

Molecular Properties

Compound Name(5-methoxy-5-oxo-1-phenylpentyl)-methyl-propan-2-ylsulfanium tetrafluoroborate
PubChem CID140759647
Molecular FormulaC16H25BF4O2S
Molecular Weight368.25 g/mol
Exact Mass368.16
IUPAC Name(5-methoxy-5-oxo-1-phenylpentyl)-methyl-propan-2-ylsulfanium tetrafluoroborate
SMILESCOC(=O)CCCC(c1ccccc1)[S+](C)C(C)C.F[B-](F)(F)F
InChIInChI=1S/C16H25O2S.BF4/c1-13(2)19(4)15(11-8-12-16(17)18-3)14-9-6-5-7-10-14;2-1(3,4)5/h5-7,9-10,13,15H,8,11-12H2,1-4H3;/q+1;-1
InChIKeyVKAPYANVIIZRFB-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.25
LogP ≤ 55.03
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 (5-methoxy-5-oxo-1-phenylpentyl)-methyl-propan-2-ylsulfanium tetrafluoroborate?
The IUPAC name of (5-methoxy-5-oxo-1-phenylpentyl)-methyl-propan-2-ylsulfanium tetrafluoroborate (CID 140759647) is (5-methoxy-5-oxo-1-phenylpentyl)-methyl-propan-2-ylsulfanium tetrafluoroborate.
What is the SMILES notation for (5-methoxy-5-oxo-1-phenylpentyl)-methyl-propan-2-ylsulfanium tetrafluoroborate?
The canonical SMILES for (5-methoxy-5-oxo-1-phenylpentyl)-methyl-propan-2-ylsulfanium tetrafluoroborate is COC(=O)CCCC(c1ccccc1)[S+](C)C(C)C.F[B-](F)(F)F.
What is the InChIKey of (5-methoxy-5-oxo-1-phenylpentyl)-methyl-propan-2-ylsulfanium tetrafluoroborate?
The InChIKey is VKAPYANVIIZRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25O2S.BF4/c1-13(2)19(4)15(11-8-12-16(17)18-3)14-9-6-5-7-10-14;2-1(3,4)5/h5-7,9-10,13,15H,8,11-12H2,1-4H3;/q+1;-1.
What are the key properties of (5-methoxy-5-oxo-1-phenylpentyl)-methyl-propan-2-ylsulfanium tetrafluoroborate?
(5-methoxy-5-oxo-1-phenylpentyl)-methyl-propan-2-ylsulfanium tetrafluoroborate has a molecular weight of 368.25 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-5-oxo-1-phenylpentyl)-methyl-propan-2-ylsulfanium tetrafluoroborate is sourced from PubChem (CID 140759647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).