2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C19H14F2O7S — CID 87412420

IUPAC2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H14F2O7S/c20-19(21,29(24,25)26)18(23)28-11-17(22)27-10-16-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)16/h1-9H,10-11H2,(H,24,25,26)
InChIKeyNNOGNJFJSVMBAD-UHFFFAOYSA-N
MW424.38 g/mol
LogP3.06
Rot. Bonds6

About 2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 87412420) has the molecular formula C19H14F2O7S and a molecular weight of 424.38 g/mol. Its IUPAC name is 2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID87412420
Molecular FormulaC19H14F2O7S
Molecular Weight424.38 g/mol
Exact Mass424.04
IUPAC Name2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H14F2O7S/c20-19(21,29(24,25)26)18(23)28-11-17(22)27-10-16-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)16/h1-9H,10-11H2,(H,24,25,26)
InChIKeyNNOGNJFJSVMBAD-UHFFFAOYSA-N
XLogP3.06
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 87664747
anthracen-9-ylmethyl 2,2-difluoropropanoate
CID 58226293
anthracen-9-ylmethyl 2-bromo-2-methylpropanoate
CID 71362067
1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid
CID 87412489
anthracen-9-ylmethyl anthracene-9-carboxylate
CID 59653644
anthracen-9-ylmethyl acetate
CID 27876
1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid
CID 87412488
anthracen-9-ylmethyl N-methylcarbamate
CID 90378707
naphthalen-1-amine;trifluoromethanesulfonic acid
CID 175237675
[4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid
CID 157454400
triethyl 8-(anthracen-9-ylmethoxycarbonylamino)octane-1,1,1-tricarboxylate
CID 59987232
benzyl 2-(anthracen-9-ylmethylamino)acetate;hydrochloride
CID 126569520

Frequently Asked Questions

What is the IUPAC name of 2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 87412420) is 2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is O=C(COC(=O)C(F)(F)S(=O)(=O)O)OCc1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is NNOGNJFJSVMBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2O7S/c20-19(21,29(24,25)26)18(23)28-11-17(22)27-10-16-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)16/h1-9H,10-11H2,(H,24,25,26).
What are the key properties of 2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 424.38 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 87412420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).