1,1-difluoro-2-oxo-2-(6H-phenalen-2-ylmethoxy)ethanesulfonic acid

C16H12F2O5S — CID 89185303

IUPAC1,1-difluoro-2-oxo-2-(6H-phenalen-2-ylmethoxy)ethanesulfonic acid
SMILESO=C(OCc1cc2c3c(cccc3c1)CC=C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H12F2O5S/c17-16(18,24(20,21)22)15(19)23-9-10-7-12-5-1-3-11-4-2-6-13(8-10)14(11)12/h1-3,5-8H,4,9H2,(H,20,21,22)
InChIKeyCYTQRJJVALUJKR-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.93
Rot. Bonds4

About 1,1-difluoro-2-oxo-2-(6H-phenalen-2-ylmethoxy)ethanesulfonic acid

1,1-difluoro-2-oxo-2-(6H-phenalen-2-ylmethoxy)ethanesulfonic acid (PubChem CID 89185303) has the molecular formula C16H12F2O5S and a molecular weight of 354.33 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(6H-phenalen-2-ylmethoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(6H-phenalen-2-ylmethoxy)ethanesulfonic acid
PubChem CID89185303
Molecular FormulaC16H12F2O5S
Molecular Weight354.33 g/mol
Exact Mass354.04
IUPAC Name1,1-difluoro-2-oxo-2-(6H-phenalen-2-ylmethoxy)ethanesulfonic acid
SMILESO=C(OCc1cc2c3c(cccc3c1)CC=C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H12F2O5S/c17-16(18,24(20,21)22)15(19)23-9-10-7-12-5-1-3-11-4-2-6-13(8-10)14(11)12/h1-3,5-8H,4,9H2,(H,20,21,22)
InChIKeyCYTQRJJVALUJKR-UHFFFAOYSA-N
XLogP2.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid
CID 87412489
2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 165046553
1H-phenalene;hydrofluoride
CID 174317076
2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 87412420
1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid
CID 87412488
acetylene;benzene;1H-phenalene
CID 174693937
1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid
CID 89185347
1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 87664747
1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid
CID 88570365
ethyl 2-[2-[[7-(trifluoromethylsulfonyloxy)-1H-inden-5-yl]methoxy]phenyl]acetate
CID 170051014
methyl 2-acenaphthylen-4-ylacetate
CID 166829520
1,1-difluoro-2-[[4-[(1Z,5Z)-4-methylideneocta-1,5,7-trienyl]phenyl]methoxy]-2-oxoethanesulfonic acid
CID 89031249

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-(6H-phenalen-2-ylmethoxy)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-(6H-phenalen-2-ylmethoxy)ethanesulfonic acid (CID 89185303) is 1,1-difluoro-2-oxo-2-(6H-phenalen-2-ylmethoxy)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(6H-phenalen-2-ylmethoxy)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(6H-phenalen-2-ylmethoxy)ethanesulfonic acid is O=C(OCc1cc2c3c(cccc3c1)CC=C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(6H-phenalen-2-ylmethoxy)ethanesulfonic acid?
The InChIKey is CYTQRJJVALUJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O5S/c17-16(18,24(20,21)22)15(19)23-9-10-7-12-5-1-3-11-4-2-6-13(8-10)14(11)12/h1-3,5-8H,4,9H2,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-oxo-2-(6H-phenalen-2-ylmethoxy)ethanesulfonic acid?
1,1-difluoro-2-oxo-2-(6H-phenalen-2-ylmethoxy)ethanesulfonic acid has a molecular weight of 354.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(6H-phenalen-2-ylmethoxy)ethanesulfonic acid is sourced from PubChem (CID 89185303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).