2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid

C15H12F2O5S — CID 59283776

IUPAC2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid
SMILESC=Cc1c(C(=O)OCC(F)(F)S(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C15H12F2O5S/c1-2-11-12-6-4-3-5-10(12)7-8-13(11)14(18)22-9-15(16,17)23(19,20)21/h2-8H,1,9H2,(H,19,20,21)
InChIKeyLDVHSPFYRGOGCB-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.12
Rot. Bonds5

About 2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid

2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid (PubChem CID 59283776) has the molecular formula C15H12F2O5S and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid
PubChem CID59283776
Molecular FormulaC15H12F2O5S
Molecular Weight342.32 g/mol
Exact Mass342.04
IUPAC Name2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid
SMILESC=Cc1c(C(=O)OCC(F)(F)S(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C15H12F2O5S/c1-2-11-12-6-4-3-5-10(12)7-8-13(11)14(18)22-9-15(16,17)23(19,20)21/h2-8H,1,9H2,(H,19,20,21)
InChIKeyLDVHSPFYRGOGCB-UHFFFAOYSA-N
XLogP3.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid (CID 59283776) is 2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid is C=Cc1c(C(=O)OCC(F)(F)S(=O)(=O)O)ccc2ccccc12.
What is the InChIKey of 2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is LDVHSPFYRGOGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O5S/c1-2-11-12-6-4-3-5-10(12)7-8-13(11)14(18)22-9-15(16,17)23(19,20)21/h2-8H,1,9H2,(H,19,20,21).
What are the key properties of 2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid?
2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 342.32 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 59283776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).