bis(2-hydroxyethyl)-(naphthalen-2-ylmethyl)sulfanium tetrafluoroborate

C15H19BF4O2S — CID 139752845

IUPACbis(2-hydroxyethyl)-(naphthalen-2-ylmethyl)sulfanium tetrafluoroborate
SMILESF[B-](F)(F)F.OCC[S+](CCO)Cc1ccc2ccccc2c1
InChIInChI=1S/C15H19O2S.BF4/c16-7-9-18(10-8-17)12-13-5-6-14-3-1-2-4-15(14)11-13;2-1(3,4)5/h1-6,11,16-17H,7-10,12H2;/q+1;-1
InChIKeyQZJZAEBGVDRPOE-UHFFFAOYSA-N
MW350.19 g/mol
LogP3.24
Rot. Bonds6

About bis(2-hydroxyethyl)-(naphthalen-2-ylmethyl)sulfanium tetrafluoroborate

bis(2-hydroxyethyl)-(naphthalen-2-ylmethyl)sulfanium tetrafluoroborate (PubChem CID 139752845) has the molecular formula C15H19BF4O2S and a molecular weight of 350.19 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-(naphthalen-2-ylmethyl)sulfanium tetrafluoroborate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-(naphthalen-2-ylmethyl)sulfanium tetrafluoroborate
PubChem CID139752845
Molecular FormulaC15H19BF4O2S
Molecular Weight350.19 g/mol
Exact Mass350.11
IUPAC Namebis(2-hydroxyethyl)-(naphthalen-2-ylmethyl)sulfanium tetrafluoroborate
SMILESF[B-](F)(F)F.OCC[S+](CCO)Cc1ccc2ccccc2c1
InChIInChI=1S/C15H19O2S.BF4/c16-7-9-18(10-8-17)12-13-5-6-14-3-1-2-4-15(14)11-13;2-1(3,4)5/h1-6,11,16-17H,7-10,12H2;/q+1;-1
InChIKeyQZJZAEBGVDRPOE-UHFFFAOYSA-N
XLogP3.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 53.24
H-Bond Donors ≤ 52
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 bis(2-hydroxyethyl)-(naphthalen-2-ylmethyl)sulfanium tetrafluoroborate?
The IUPAC name of bis(2-hydroxyethyl)-(naphthalen-2-ylmethyl)sulfanium tetrafluoroborate (CID 139752845) is bis(2-hydroxyethyl)-(naphthalen-2-ylmethyl)sulfanium tetrafluoroborate.
What is the SMILES notation for bis(2-hydroxyethyl)-(naphthalen-2-ylmethyl)sulfanium tetrafluoroborate?
The canonical SMILES for bis(2-hydroxyethyl)-(naphthalen-2-ylmethyl)sulfanium tetrafluoroborate is F[B-](F)(F)F.OCC[S+](CCO)Cc1ccc2ccccc2c1.
What is the InChIKey of bis(2-hydroxyethyl)-(naphthalen-2-ylmethyl)sulfanium tetrafluoroborate?
The InChIKey is QZJZAEBGVDRPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19O2S.BF4/c16-7-9-18(10-8-17)12-13-5-6-14-3-1-2-4-15(14)11-13;2-1(3,4)5/h1-6,11,16-17H,7-10,12H2;/q+1;-1.
What are the key properties of bis(2-hydroxyethyl)-(naphthalen-2-ylmethyl)sulfanium tetrafluoroborate?
bis(2-hydroxyethyl)-(naphthalen-2-ylmethyl)sulfanium tetrafluoroborate has a molecular weight of 350.19 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-(naphthalen-2-ylmethyl)sulfanium tetrafluoroborate is sourced from PubChem (CID 139752845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).