[(Z)-1-diethoxyphosphoryl-2-phenylethenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C16H16F9O6PS — CID 100976313

IUPAC[(Z)-1-diethoxyphosphoryl-2-phenylethenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCOP(=O)(OCC)/C(=C\c1ccccc1)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F9O6PS/c1-3-29-32(26,30-4-2)12(10-11-8-6-5-7-9-11)31-33(27,28)16(24,25)14(19,20)13(17,18)15(21,22)23/h5-10H,3-4H2,1-2H3/b12-10-
InChIKeySWBLRAAKRDSJSE-BENRWUELSA-N
MW538.32 g/mol
LogP6.02
Rot. Bonds11

About [(Z)-1-diethoxyphosphoryl-2-phenylethenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[(Z)-1-diethoxyphosphoryl-2-phenylethenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 100976313) has the molecular formula C16H16F9O6PS and a molecular weight of 538.32 g/mol. Its IUPAC name is [(Z)-1-diethoxyphosphoryl-2-phenylethenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[(Z)-1-diethoxyphosphoryl-2-phenylethenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID100976313
Molecular FormulaC16H16F9O6PS
Molecular Weight538.32 g/mol
Exact Mass538.03
IUPAC Name[(Z)-1-diethoxyphosphoryl-2-phenylethenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCOP(=O)(OCC)/C(=C\c1ccccc1)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F9O6PS/c1-3-29-32(26,30-4-2)12(10-11-8-6-5-7-9-11)31-33(27,28)16(24,25)14(19,20)13(17,18)15(21,22)23/h5-10H,3-4H2,1-2H3/b12-10-
InChIKeySWBLRAAKRDSJSE-BENRWUELSA-N
XLogP6.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.32
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-diethoxyphosphoryl-2-phenylethenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [(Z)-1-diethoxyphosphoryl-2-phenylethenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 100976313) is [(Z)-1-diethoxyphosphoryl-2-phenylethenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [(Z)-1-diethoxyphosphoryl-2-phenylethenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [(Z)-1-diethoxyphosphoryl-2-phenylethenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCOP(=O)(OCC)/C(=C\c1ccccc1)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(Z)-1-diethoxyphosphoryl-2-phenylethenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is SWBLRAAKRDSJSE-BENRWUELSA-N. The full InChI is InChI=1S/C16H16F9O6PS/c1-3-29-32(26,30-4-2)12(10-11-8-6-5-7-9-11)31-33(27,28)16(24,25)14(19,20)13(17,18)15(21,22)23/h5-10H,3-4H2,1-2H3/b12-10-.
What are the key properties of [(Z)-1-diethoxyphosphoryl-2-phenylethenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[(Z)-1-diethoxyphosphoryl-2-phenylethenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 538.32 g/mol, XLogP of 6.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-diethoxyphosphoryl-2-phenylethenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 100976313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).