1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonate

C16H11F2O7S- — CID 59283743

IUPAC1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonate
SMILESC=CC(=O)Oc1ccc2cc(C(=O)OCC(F)(F)S(=O)(=O)[O-])ccc2c1
InChIInChI=1S/C16H12F2O7S/c1-2-14(19)25-13-6-5-10-7-12(4-3-11(10)8-13)15(20)24-9-16(17,18)26(21,22)23/h2-8H,1,9H2,(H,21,22,23)/p-1
InChIKeyAMZRWXCJWIXZOM-UHFFFAOYSA-M
MW385.32 g/mol
LogP2.23
Rot. Bonds6

About 1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonate

1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonate (PubChem CID 59283743) has the molecular formula C16H11F2O7S- and a molecular weight of 385.32 g/mol. Its IUPAC name is 1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonate
PubChem CID59283743
Molecular FormulaC16H11F2O7S-
Molecular Weight385.32 g/mol
Exact Mass385.02
IUPAC Name1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonate
SMILESC=CC(=O)Oc1ccc2cc(C(=O)OCC(F)(F)S(=O)(=O)[O-])ccc2c1
InChIInChI=1S/C16H12F2O7S/c1-2-14(19)25-13-6-5-10-7-12(4-3-11(10)8-13)15(20)24-9-16(17,18)26(21,22)23/h2-8H,1,9H2,(H,21,22,23)/p-1
InChIKeyAMZRWXCJWIXZOM-UHFFFAOYSA-M
XLogP2.23
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 52.23
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
7-{[3-(Trifluoromethyl)benzyl]oxy}-3,4-dihydronaphthalen-1(2H)-one (4n)
CID 118704652
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
6-(Benzyloxy)naphthalene-2-carboxylic acid
CID 14438418
(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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonate (CID 59283743) is 1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonate is C=CC(=O)Oc1ccc2cc(C(=O)OCC(F)(F)S(=O)(=O)[O-])ccc2c1.
What is the InChIKey of 1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonate?
The InChIKey is AMZRWXCJWIXZOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12F2O7S/c1-2-14(19)25-13-6-5-10-7-12(4-3-11(10)8-13)15(20)24-9-16(17,18)26(21,22)23/h2-8H,1,9H2,(H,21,22,23)/p-1.
What are the key properties of 1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonate?
1,1-difluoro-2-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonate has a molecular weight of 385.32 g/mol, XLogP of 2.23, 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-prop-2-enoyloxynaphthalene-2-carbonyl)oxyethanesulfonate is sourced from PubChem (CID 59283743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).