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

C18H15F2O7S- — CID 58372315

IUPAC1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate
SMILESC=C(C)C(=O)Oc1ccc2cc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])ccc2c1
InChIInChI=1S/C18H16F2O7S/c1-10(2)16(21)27-15-7-6-12-8-14(5-4-13(12)9-15)17(22)26-11(3)18(19,20)28(23,24)25/h4-9,11H,1H2,2-3H3,(H,23,24,25)/p-1
InChIKeyAZBJNPZWFQDWGC-UHFFFAOYSA-M
MW413.37 g/mol
LogP3.00
Rot. Bonds6

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

1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate (PubChem CID 58372315) has the molecular formula C18H15F2O7S- and a molecular weight of 413.37 g/mol. Its IUPAC name is 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate
PubChem CID58372315
Molecular FormulaC18H15F2O7S-
Molecular Weight413.37 g/mol
Exact Mass413.05
IUPAC Name1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate
SMILESC=C(C)C(=O)Oc1ccc2cc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])ccc2c1
InChIInChI=1S/C18H16F2O7S/c1-10(2)16(21)27-15-7-6-12-8-14(5-4-13(12)9-15)17(22)26-11(3)18(19,20)28(23,24)25/h4-9,11H,1H2,2-3H3,(H,23,24,25)/p-1
InChIKeyAZBJNPZWFQDWGC-UHFFFAOYSA-M
XLogP3.00
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 53.00
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
(E)-3-(3H-benzo[f]chromen-2-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 155566047
Methyl 7-methoxynaphthalene-2-carboxylate
CID 10082020
(3-Oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2453078
(S)-(+)-2-[2-(6-Methoxynaphthyl-2-yl)propionoyloxy]ethanesulfonylhydroxamicAcid
CID 51039215
6-Butoxy-2-naphthoic acid
CID 11021128
Methyl 3-(trifluoromethylsulfonyloxy)-2-naphthoate
CID 18452917
Methyl 4-(acetyloxy)-6-methyl-2-naphthalenecarboxylate
CID 5744103

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate (CID 58372315) is 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate is C=C(C)C(=O)Oc1ccc2cc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])ccc2c1.
What is the InChIKey of 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate?
The InChIKey is AZBJNPZWFQDWGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16F2O7S/c1-10(2)16(21)27-15-7-6-12-8-14(5-4-13(12)9-15)17(22)26-11(3)18(19,20)28(23,24)25/h4-9,11H,1H2,2-3H3,(H,23,24,25)/p-1.
What are the key properties of 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate?
1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate has a molecular weight of 413.37 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 58372315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).