1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonic acid

C17H11F5O7S — CID 59222748

IUPAC1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonic acid
SMILESC=CC(=O)Oc1ccc2cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C17H11F5O7S/c1-2-13(23)28-12-6-5-9-7-11(4-3-10(9)8-12)14(24)29-15(16(18,19)20)17(21,22)30(25,26)27/h2-8,15H,1H2,(H,25,26,27)
InChIKeyIOSCWKALEPSURP-UHFFFAOYSA-N
MW454.33 g/mol
LogP3.50
Rot. Bonds6

About 1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonic acid (PubChem CID 59222748) has the molecular formula C17H11F5O7S and a molecular weight of 454.33 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonic acid
PubChem CID59222748
Molecular FormulaC17H11F5O7S
Molecular Weight454.33 g/mol
Exact Mass454.01
IUPAC Name1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonic acid
SMILESC=CC(=O)Oc1ccc2cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C17H11F5O7S/c1-2-13(23)28-12-6-5-9-7-11(4-3-10(9)8-12)14(24)29-15(16(18,19)20)17(21,22)30(25,26)27/h2-8,15H,1H2,(H,25,26,27)
InChIKeyIOSCWKALEPSURP-UHFFFAOYSA-N
XLogP3.50
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 53.50
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 1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonic acid (CID 59222748) is 1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonic acid is C=CC(=O)Oc1ccc2cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)ccc2c1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonic acid?
The InChIKey is IOSCWKALEPSURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F5O7S/c1-2-13(23)28-12-6-5-9-7-11(4-3-10(9)8-12)14(24)29-15(16(18,19)20)17(21,22)30(25,26)27/h2-8,15H,1H2,(H,25,26,27).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonic acid has a molecular weight of 454.33 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 59222748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).