(5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate

C18H29BF4O2S — CID 140759654

IUPAC(5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate
SMILESCOC(=O)CCCC(c1ccccc1)[S+](C(C)C)C(C)C.F[B-](F)(F)F
InChIInChI=1S/C18H29O2S.BF4/c1-14(2)21(15(3)4)17(12-9-13-18(19)20-5)16-10-7-6-8-11-16;2-1(3,4)5/h6-8,10-11,14-15,17H,9,12-13H2,1-5H3;/q+1;-1
InChIKeyGIXLXKYSFBHOMG-UHFFFAOYSA-N
MW396.30 g/mol
LogP5.81
Rot. Bonds8

About (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate

(5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate (PubChem CID 140759654) has the molecular formula C18H29BF4O2S and a molecular weight of 396.30 g/mol. Its IUPAC name is (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate.

Molecular Properties

Compound Name(5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate
PubChem CID140759654
Molecular FormulaC18H29BF4O2S
Molecular Weight396.30 g/mol
Exact Mass396.19
IUPAC Name(5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate
SMILESCOC(=O)CCCC(c1ccccc1)[S+](C(C)C)C(C)C.F[B-](F)(F)F
InChIInChI=1S/C18H29O2S.BF4/c1-14(2)21(15(3)4)17(12-9-13-18(19)20-5)16-10-7-6-8-11-16;2-1(3,4)5/h6-8,10-11,14-15,17H,9,12-13H2,1-5H3;/q+1;-1
InChIKeyGIXLXKYSFBHOMG-UHFFFAOYSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.30
LogP ≤ 55.81
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)-di(propan-2-yl)sulfanium tetrafluoroborate?
The IUPAC name of (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate (CID 140759654) is (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate.
What is the SMILES notation for (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate?
The canonical SMILES for (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate is COC(=O)CCCC(c1ccccc1)[S+](C(C)C)C(C)C.F[B-](F)(F)F.
What is the InChIKey of (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate?
The InChIKey is GIXLXKYSFBHOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29O2S.BF4/c1-14(2)21(15(3)4)17(12-9-13-18(19)20-5)16-10-7-6-8-11-16;2-1(3,4)5/h6-8,10-11,14-15,17H,9,12-13H2,1-5H3;/q+1;-1.
What are the key properties of (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate?
(5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate has a molecular weight of 396.30 g/mol, XLogP of 5.81, 8 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)-di(propan-2-yl)sulfanium tetrafluoroborate is sourced from PubChem (CID 140759654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).