2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C15H12F2O6S — CID 154615112

IUPAC2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESC=Cc1ccc2cc(OCOC(=O)C(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C15H12F2O6S/c1-2-10-3-4-12-8-13(6-5-11(12)7-10)22-9-23-14(18)15(16,17)24(19,20)21/h2-8H,1,9H2,(H,19,20,21)
InChIKeyYCOLRRKZQYKZOE-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.84
Rot. Bonds6

About 2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 154615112) has the molecular formula C15H12F2O6S and a molecular weight of 358.32 g/mol. Its IUPAC name is 2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID154615112
Molecular FormulaC15H12F2O6S
Molecular Weight358.32 g/mol
Exact Mass358.03
IUPAC Name2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESC=Cc1ccc2cc(OCOC(=O)C(F)(F)S(=O)(=O)O)ccc2c1
InChIInChI=1S/C15H12F2O6S/c1-2-10-3-4-12-8-13(6-5-11(12)7-10)22-9-23-14(18)15(16,17)24(19,20)21/h2-8H,1,9H2,(H,19,20,21)
InChIKeyYCOLRRKZQYKZOE-UHFFFAOYSA-N
XLogP2.84
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 165046553
(6-ethenylnaphthalen-2-yl) 3,5-bis(trifluoromethyl)benzoate
CID 170221584
1,1-difluoro-2-[[4-[(1Z,5Z)-4-methylideneocta-1,5,7-trienyl]phenyl]methoxy]-2-oxoethanesulfonic acid
CID 89031249
[6-[(E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]prop-2-enoate
CID 59583954
2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 140648594
1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethanesulfonic acid
CID 139967692
[4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid
CID 89361568
2-ethenyl-6-(2-ethoxyethoxy)naphthalene
CID 68832000
2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 118231624
2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid
CID 176765857
2-methylbutanoic acid;prop-2-enoic acid;3,3,3-trifluoropropyl 2-(6-butan-2-ylnaphthalen-2-yl)oxyacetate;3,3,3-trifluoropropyl 2-(6-ethenylnaphthalen-2-yl)oxyacetate
CID 162146086
3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 123197637

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 154615112) is 2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is C=Cc1ccc2cc(OCOC(=O)C(F)(F)S(=O)(=O)O)ccc2c1.
What is the InChIKey of 2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is YCOLRRKZQYKZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O6S/c1-2-10-3-4-12-8-13(6-5-11(12)7-10)22-9-23-14(18)15(16,17)24(19,20)21/h2-8H,1,9H2,(H,19,20,21).
What are the key properties of 2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 358.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 154615112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).