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

C17H10F5O7S- — CID 59222727

IUPAC1,1,3,3,3-pentafluoro-2-(1-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate
SMILESC=CC(=O)Oc1c(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])ccc2ccccc12
InChIInChI=1S/C17H11F5O7S/c1-2-12(23)28-13-10-6-4-3-5-9(10)7-8-11(13)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
InChIKeyIVIAJKOIQWFZIO-UHFFFAOYSA-M
MW453.32 g/mol
LogP3.16
Rot. Bonds6

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

1,1,3,3,3-pentafluoro-2-(1-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate (PubChem CID 59222727) 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-(1-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(1-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate
PubChem CID59222727
Molecular FormulaC17H10F5O7S-
Molecular Weight453.32 g/mol
Exact Mass453.01
IUPAC Name1,1,3,3,3-pentafluoro-2-(1-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate
SMILESC=CC(=O)Oc1c(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])ccc2ccccc12
InChIInChI=1S/C17H11F5O7S/c1-2-12(23)28-13-10-6-4-3-5-9(10)7-8-11(13)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
InChIKeyIVIAJKOIQWFZIO-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

2-(Difluoromethyl)benzo[h]chromen-4-one
CID 2849147
(7-Methyl-2-oxochromen-4-yl)methyl 2-(difluoromethoxy)benzoate
CID 2691697
Ethyl 4-acetyloxy-1-methoxy-3-pentylnaphthalene-2-carboxylate
CID 13635821
Methyl 2-trifluoromethanesulfonyloxy-1-naphthoate
CID 11034997
Ethyl 4-acetyloxy-3-ethyl-1-methoxynaphthalene-2-carboxylate
CID 13635822
Ethyl 1-acetyloxy-4-methoxy-3-pentylnaphthalene-2-carboxylate
CID 13635823
Ethyl 1-acetyloxy-3-ethyl-4-methoxynaphthalene-2-carboxylate
CID 13635824
Methylrubilactone
CID 10755460
1-(Acetyloxy)naphthalene-2-carboxylic acid
CID 239088
Methyl 3-(trifluoromethylsulfonyloxy)-2-naphthoate
CID 18452917
Methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 72545464
[(1R,3R)-3-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] methanesulfonate
CID 155549446

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(1-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(1-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate (CID 59222727) is 1,1,3,3,3-pentafluoro-2-(1-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(1-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(1-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate is C=CC(=O)Oc1c(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])ccc2ccccc12.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(1-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate?
The InChIKey is IVIAJKOIQWFZIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H11F5O7S/c1-2-12(23)28-13-10-6-4-3-5-9(10)7-8-11(13)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-(1-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-(1-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-(1-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate is sourced from PubChem (CID 59222727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).