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

C17H10F5O7S- — CID 59222781

IUPAC1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate
SMILESC=CC(=O)Oc1cc2ccccc2cc1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C17H11F5O7S/c1-2-13(23)28-12-8-10-6-4-3-5-9(10)7-11(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
InChIKeySWJRZKLTDJKPHG-UHFFFAOYSA-M
MW453.32 g/mol
LogP3.16
Rot. Bonds6

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

1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate (PubChem CID 59222781) 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-(3-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate
PubChem CID59222781
Molecular FormulaC17H10F5O7S-
Molecular Weight453.32 g/mol
Exact Mass453.01
IUPAC Name1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate
SMILESC=CC(=O)Oc1cc2ccccc2cc1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C17H11F5O7S/c1-2-13(23)28-12-8-10-6-4-3-5-9(10)7-11(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
InChIKeySWJRZKLTDJKPHG-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

Methyl 3-Methoxy-2-naphthoate
CID 296952
Mcl-1 inhibitor 10
CID 76321885
Methyl 3,5-dimethoxy-2-naphthoate
CID 1511131
Methyl 2-trifluoromethanesulfonyloxy-1-naphthoate
CID 11034997
(3-Oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2453078
3-Benzoyloxynaphthalene-2-carboxylic acid
CID 122422242
Methyl 3-(trifluoromethylsulfonyloxy)-2-naphthoate
CID 18452917
Methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 72545464
2-[4-(Trifluoromethyl)benzoyl]benzo[f]chromen-3-one
CID 42637275
3-Benzoyloxy-5-sulfonaphthalene-2-carboxylic acid
CID 155518145
Methyl 1-(8-sulfanyloctoxy)naphthalene-2-carboxylate
CID 155565698
Ethyl 3,5-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 101808852

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate (CID 59222781) is 1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate is C=CC(=O)Oc1cc2ccccc2cc1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(3-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate?
The InChIKey is SWJRZKLTDJKPHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H11F5O7S/c1-2-13(23)28-12-8-10-6-4-3-5-9(10)7-11(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-(3-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-(3-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-(3-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate is sourced from PubChem (CID 59222781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).