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

C23H39BF4O2S — CID 140912893

IUPAC(5-hexoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate
SMILESCCCCCCOC(=O)CCCC(c1ccccc1)[S+](C(C)C)C(C)C.F[B-](F)(F)F
InChIInChI=1S/C23H39O2S.BF4/c1-6-7-8-12-18-25-23(24)17-13-16-22(21-14-10-9-11-15-21)26(19(2)3)20(4)5;2-1(3,4)5/h9-11,14-15,19-20,22H,6-8,12-13,16-18H2,1-5H3;/q+1;-1
InChIKeyUNMBWIWKHCZOCH-UHFFFAOYSA-N
MW466.43 g/mol
LogP7.76
Rot. Bonds13

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

(5-hexoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate (PubChem CID 140912893) has the molecular formula C23H39BF4O2S and a molecular weight of 466.43 g/mol. Its IUPAC name is (5-hexoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate.

Molecular Properties

Compound Name(5-hexoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate
PubChem CID140912893
Molecular FormulaC23H39BF4O2S
Molecular Weight466.43 g/mol
Exact Mass466.27
IUPAC Name(5-hexoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate
SMILESCCCCCCOC(=O)CCCC(c1ccccc1)[S+](C(C)C)C(C)C.F[B-](F)(F)F
InChIInChI=1S/C23H39O2S.BF4/c1-6-7-8-12-18-25-23(24)17-13-16-22(21-14-10-9-11-15-21)26(19(2)3)20(4)5;2-1(3,4)5/h9-11,14-15,19-20,22H,6-8,12-13,16-18H2,1-5H3;/q+1;-1
InChIKeyUNMBWIWKHCZOCH-UHFFFAOYSA-N
XLogP7.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.43
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of (5-hexoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate?
The IUPAC name of (5-hexoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate (CID 140912893) is (5-hexoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate.
What is the SMILES notation for (5-hexoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate?
The canonical SMILES for (5-hexoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate is CCCCCCOC(=O)CCCC(c1ccccc1)[S+](C(C)C)C(C)C.F[B-](F)(F)F.
What is the InChIKey of (5-hexoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate?
The InChIKey is UNMBWIWKHCZOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39O2S.BF4/c1-6-7-8-12-18-25-23(24)17-13-16-22(21-14-10-9-11-15-21)26(19(2)3)20(4)5;2-1(3,4)5/h9-11,14-15,19-20,22H,6-8,12-13,16-18H2,1-5H3;/q+1;-1.
What are the key properties of (5-hexoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate?
(5-hexoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate has a molecular weight of 466.43 g/mol, XLogP of 7.76, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hexoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate is sourced from PubChem (CID 140912893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).