bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium hexafluorophosphate

C12H16F6NO5PS — CID 139752588

IUPACbis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.O=C(C[S+](CCO)CCO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16NO5S.F6P/c14-4-6-19(7-5-15)9-12(16)10-2-1-3-11(8-10)13(17)18;1-7(2,3,4,5)6/h1-3,8,14-15H,4-7,9H2;/q+1;-1
InChIKeyFQTPKTLETZBWRX-UHFFFAOYSA-N
MW431.29 g/mol
LogP3.76
Rot. Bonds8

About bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium hexafluorophosphate

bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium hexafluorophosphate (PubChem CID 139752588) has the molecular formula C12H16F6NO5PS and a molecular weight of 431.29 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium hexafluorophosphate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium hexafluorophosphate
PubChem CID139752588
Molecular FormulaC12H16F6NO5PS
Molecular Weight431.29 g/mol
Exact Mass431.04
IUPAC Namebis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.O=C(C[S+](CCO)CCO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16NO5S.F6P/c14-4-6-19(7-5-15)9-12(16)10-2-1-3-11(8-10)13(17)18;1-7(2,3,4,5)6/h1-3,8,14-15H,4-7,9H2;/q+1;-1
InChIKeyFQTPKTLETZBWRX-UHFFFAOYSA-N
XLogP3.76
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139752876
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione
CID 43118322
2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone
CID 82101589
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione
CID 114249528
3-nitrobenzoyl iodide
CID 87511250
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium hexafluorophosphate?
The IUPAC name of bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium hexafluorophosphate (CID 139752588) is bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium hexafluorophosphate.
What is the SMILES notation for bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium hexafluorophosphate?
The canonical SMILES for bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium hexafluorophosphate is F[P-](F)(F)(F)(F)F.O=C(C[S+](CCO)CCO)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium hexafluorophosphate?
The InChIKey is FQTPKTLETZBWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO5S.F6P/c14-4-6-19(7-5-15)9-12(16)10-2-1-3-11(8-10)13(17)18;1-7(2,3,4,5)6/h1-3,8,14-15H,4-7,9H2;/q+1;-1.
What are the key properties of bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium hexafluorophosphate?
bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium hexafluorophosphate has a molecular weight of 431.29 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium hexafluorophosphate is sourced from PubChem (CID 139752588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).