1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate

C12H7F2O6S- — CID 140670191

IUPAC1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate
SMILESO=C(Oc1ccc2cc(O)ccc2c1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C12H8F2O6S/c13-12(14,21(17,18)19)11(16)20-10-4-2-7-5-9(15)3-1-8(7)6-10/h1-6,15H,(H,17,18,19)/p-1
InChIKeyHQXVDZXPIRMRHR-UHFFFAOYSA-M
MW317.25 g/mol
LogP1.59
Rot. Bonds3

About 1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate

1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate (PubChem CID 140670191) has the molecular formula C12H7F2O6S- and a molecular weight of 317.25 g/mol. Its IUPAC name is 1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate
PubChem CID140670191
Molecular FormulaC12H7F2O6S-
Molecular Weight317.25 g/mol
Exact Mass316.99
IUPAC Name1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate
SMILESO=C(Oc1ccc2cc(O)ccc2c1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C12H8F2O6S/c13-12(14,21(17,18)19)11(16)20-10-4-2-7-5-9(15)3-1-8(7)6-10/h1-6,15H,(H,17,18,19)/p-1
InChIKeyHQXVDZXPIRMRHR-UHFFFAOYSA-M
XLogP1.59
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 123327853
(6-hydroxyanthracen-2-yl) acetate
CID 58800514
(6-hydroxynaphthalen-2-yl) 4-hydroxybenzoate
CID 70557557
(9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate
CID 88946441
1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate
CID 165156294
potassium 6-hydroxynaphthalene-2-sulfonate
CID 23677963
(7-hydroxynaphthalen-2-yl) N-tert-butylcarbamate
CID 91617195
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
6-prop-1-en-2-yloxynaphthalen-2-ol
CID 58445580
7-(trifluoromethylsulfanyloxy)naphthalen-2-ol
CID 162552140
1,1-difluoro-2-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-oxoethanesulfonate
CID 176755594
1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate
CID 164777501

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate (CID 140670191) is 1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate is O=C(Oc1ccc2cc(O)ccc2c1)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate?
The InChIKey is HQXVDZXPIRMRHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8F2O6S/c13-12(14,21(17,18)19)11(16)20-10-4-2-7-5-9(15)3-1-8(7)6-10/h1-6,15H,(H,17,18,19)/p-1.
What are the key properties of 1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate?
1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate has a molecular weight of 317.25 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethanesulfonate is sourced from PubChem (CID 140670191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).