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

C17H10F5O7S- — CID 59222747

IUPAC1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate
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)/p-1
InChIKeyIOSCWKALEPSURP-UHFFFAOYSA-M
MW453.32 g/mol
LogP3.16
Rot. Bonds6

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

1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate (PubChem CID 59222747) has the molecular formula C17H10F5O7S- and a molecular weight of 453.32 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate
PubChem CID59222747
Molecular FormulaC17H10F5O7S-
Molecular Weight453.32 g/mol
Exact Mass453.01
IUPAC Name1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate
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)/p-1
InChIKeyIOSCWKALEPSURP-UHFFFAOYSA-M
XLogP3.16
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

Naproxen Etemesil
CID 25170420
2,2,2-Trifluoroethyl 3-[(2-naphthyloxy)methyl]benzoate
CID 1011983
(E)-3-(3H-benzo[f]chromen-2-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 155566047
(3-Oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2453078
Methyl 3-(trifluoromethylsulfonyloxy)-2-naphthoate
CID 18452917
(3,8-Dimethyl-5-propan-2-ylnaphthalen-2-yl) 4-(trifluoromethyl)benzoate
CID 137643911
[(5R)-3,8-dimethyl-5-propan-2-yl-5,6-dihydronaphthalen-2-yl] 3-(trifluoromethyl)benzoate
CID 137649217
[(5R)-3,8-dimethyl-5-propan-2-yl-5,6-dihydronaphthalen-2-yl] 4-(trifluoromethyl)benzoate
CID 137652607
(3,8-Dimethyl-5-propan-2-ylnaphthalen-2-yl) 3-(trifluoromethyl)benzoate
CID 137657348
Ethyl 3,5-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 101808852
Methyl 4-(6-methoxynaphthalen-2-yl)-4-oxo-2-butenoic acid ester
CID 6439274
2,2,2-Trifluoroethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 11695301

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate (CID 59222747) is 1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate 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-sulfonate?
The InChIKey is IOSCWKALEPSURP-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate has a molecular weight of 453.32 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-sulfonate is sourced from PubChem (CID 59222747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).