1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonic acid

C17H14F2O7S — CID 58372341

IUPAC1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonic acid
SMILESC=C(C)C(=O)Oc1ccc2cc(C(=O)OCC(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C17H14F2O7S/c1-10(2)15(20)26-14-6-5-11-7-13(4-3-12(11)8-14)16(21)25-9-17(18,19)27(22,23)24/h3-8H,1,9H2,2H3,(H,22,23,24)
InChIKeyFLNJWDDVDATLLW-UHFFFAOYSA-N
MW400.36 g/mol
LogP2.96
Rot. Bonds6

About 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonic acid

1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonic acid (PubChem CID 58372341) has the molecular formula C17H14F2O7S and a molecular weight of 400.36 g/mol. Its IUPAC name is 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonic acid
PubChem CID58372341
Molecular FormulaC17H14F2O7S
Molecular Weight400.36 g/mol
Exact Mass400.04
IUPAC Name1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonic acid
SMILESC=C(C)C(=O)Oc1ccc2cc(C(=O)OCC(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C17H14F2O7S/c1-10(2)15(20)26-14-6-5-11-7-13(4-3-12(11)8-14)16(21)25-9-17(18,19)27(22,23)24/h3-8H,1,9H2,2H3,(H,22,23,24)
InChIKeyFLNJWDDVDATLLW-UHFFFAOYSA-N
XLogP2.96
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonic acid (CID 58372341) is 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonic acid is C=C(C)C(=O)Oc1ccc2cc(C(=O)OCC(F)(F)S(=O)(=O)O)ccc2c1.
What is the InChIKey of 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonic acid?
The InChIKey is FLNJWDDVDATLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2O7S/c1-10(2)15(20)26-14-6-5-11-7-13(4-3-12(11)8-14)16(21)25-9-17(18,19)27(22,23)24/h3-8H,1,9H2,2H3,(H,22,23,24).
What are the key properties of 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonic acid?
1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonic acid has a molecular weight of 400.36 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 58372341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).