1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium

C24H20F2O5S2 — CID 86667400

IUPAC1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc(-c2cccc3[sH+]c4ccccc4c23)cc1
InChIInChI=1S/C18H12S.C6H8F2O5S/c1-2-7-13(8-3-1)14-10-6-12-17-18(14)15-9-4-5-11-16(15)19-17;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h1-12H;1,3H2,2H3,(H,10,11,12)
InChIKeyXWRLFRAERDBKFQ-UHFFFAOYSA-N
MW490.55 g/mol
LogP5.70
Rot. Bonds5

About 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium

1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium (PubChem CID 86667400) has the molecular formula C24H20F2O5S2 and a molecular weight of 490.55 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium
PubChem CID86667400
Molecular FormulaC24H20F2O5S2
Molecular Weight490.55 g/mol
Exact Mass490.07
IUPAC Name1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc(-c2cccc3[sH+]c4ccccc4c23)cc1
InChIInChI=1S/C18H12S.C6H8F2O5S/c1-2-7-13(8-3-1)14-10-6-12-17-18(14)15-9-4-5-11-16(15)19-17;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h1-12H;1,3H2,2H3,(H,10,11,12)
InChIKeyXWRLFRAERDBKFQ-UHFFFAOYSA-N
XLogP5.70
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium?
The IUPAC name of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium (CID 86667400) is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium.
What is the SMILES notation for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium?
The canonical SMILES for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc(-c2cccc3[sH+]c4ccccc4c23)cc1.
What is the InChIKey of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium?
The InChIKey is XWRLFRAERDBKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12S.C6H8F2O5S/c1-2-7-13(8-3-1)14-10-6-12-17-18(14)15-9-4-5-11-16(15)19-17;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h1-12H;1,3H2,2H3,(H,10,11,12).
What are the key properties of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium?
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium has a molecular weight of 490.55 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 86667400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).