1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate

C18H12F5O7S- — CID 59222703

IUPAC1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate
SMILESC=C(C)C(=O)Oc1ccc2cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])ccc2c1
InChIInChI=1S/C18H13F5O7S/c1-9(2)14(24)29-13-6-5-10-7-12(4-3-11(10)8-13)15(25)30-16(17(19,20)21)18(22,23)31(26,27)28/h3-8,16H,1H2,2H3,(H,26,27,28)/p-1
InChIKeyCBYCVVVZTCQMRY-UHFFFAOYSA-M
MW467.34 g/mol
LogP3.55
Rot. Bonds6

About 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate

1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate (PubChem CID 59222703) has the molecular formula C18H12F5O7S- and a molecular weight of 467.34 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate
PubChem CID59222703
Molecular FormulaC18H12F5O7S-
Molecular Weight467.34 g/mol
Exact Mass467.02
IUPAC Name1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate
SMILESC=C(C)C(=O)Oc1ccc2cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])ccc2c1
InChIInChI=1S/C18H13F5O7S/c1-9(2)14(24)29-13-6-5-10-7-12(4-3-11(10)8-13)15(25)30-16(17(19,20)21)18(22,23)31(26,27)28/h3-8,16H,1H2,2H3,(H,26,27,28)/p-1
InChIKeyCBYCVVVZTCQMRY-UHFFFAOYSA-M
XLogP3.55
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.55
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
6-(Acetyloxy)-2-naphthalenecarboxylic acid
CID 87038
6-Acetylphenanthren-3-yl acetate
CID 219944
2,2,2-Trifluoroethyl 3-[(2-naphthyloxy)methyl]benzoate
CID 1011983
Ethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate
CID 6540219
Methyl 7-methoxynaphthalene-2-carboxylate
CID 10082020
(3-Oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2453078
6-Butoxy-2-naphthoic acid
CID 11021128
Methyl 3-(trifluoromethylsulfonyloxy)-2-naphthoate
CID 18452917
Methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 72545464
2-methylsulfinylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 118711604
[(3aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-8-yl] 3-(trifluoromethyl)benzoate
CID 137641453

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate (CID 59222703) is 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate is C=C(C)C(=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-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate?
The InChIKey is CBYCVVVZTCQMRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13F5O7S/c1-9(2)14(24)29-13-6-5-10-7-12(4-3-11(10)8-13)15(25)30-16(17(19,20)21)18(22,23)31(26,27)28/h3-8,16H,1H2,2H3,(H,26,27,28)/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate has a molecular weight of 467.34 g/mol, XLogP of 3.55, 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-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 59222703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).