1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid

C16H14F2O7S — CID 87664747

IUPAC1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)OCCc1cccc2ccccc12
InChIInChI=1S/C16H14F2O7S/c17-16(18,26(21,22)23)15(20)25-10-14(19)24-9-8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10H2,(H,21,22,23)
InChIKeyCAQBBGBGZGGJLE-UHFFFAOYSA-N
MW388.34 g/mol
LogP1.95
Rot. Bonds7

About 1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid (PubChem CID 87664747) has the molecular formula C16H14F2O7S and a molecular weight of 388.34 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
PubChem CID87664747
Molecular FormulaC16H14F2O7S
Molecular Weight388.34 g/mol
Exact Mass388.04
IUPAC Name1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)OCCc1cccc2ccccc12
InChIInChI=1S/C16H14F2O7S/c17-16(18,26(21,22)23)15(20)25-10-14(19)24-9-8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10H2,(H,21,22,23)
InChIKeyCAQBBGBGZGGJLE-UHFFFAOYSA-N
XLogP1.95
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate
CID 58021629
2-[2-(anthracen-9-ylmethoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 87412420
1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;triphenylsulfanium
CID 158053482
1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid
CID 87412489
2-naphthalen-1-ylethyl acetate
CID 592920
1,1-difluoro-2-[2-(5-hydroxynaphthalen-2-yl)oxyethoxy]-2-oxoethanesulfonic acid
CID 87412488
3-(2-naphthalen-1-ylacetyl)oxypropyl 2-naphthalen-1-ylacetate
CID 7503589
1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonic acid
CID 59344324
ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate
CID 87696257
1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid
CID 89185347
1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid
CID 88570365
2-naphthalen-1-ylethanol;2-naphthalen-1-ylethyl acetate
CID 158105320

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid (CID 87664747) is 1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid is O=C(COC(=O)C(F)(F)S(=O)(=O)O)OCCc1cccc2ccccc12.
What is the InChIKey of 1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid?
The InChIKey is CAQBBGBGZGGJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O7S/c17-16(18,26(21,22)23)15(20)25-10-14(19)24-9-8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10H2,(H,21,22,23).
What are the key properties of 1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid has a molecular weight of 388.34 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 87664747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).