1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonic acid

C14H12F2O7S — CID 87595872

IUPAC1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonic acid
SMILESCC(OC(=O)C(F)(F)S(=O)(=O)O)Oc1cccc2c(O)cccc12
InChIInChI=1S/C14H12F2O7S/c1-8(23-13(18)14(15,16)24(19,20)21)22-12-7-3-4-9-10(12)5-2-6-11(9)17/h2-8,17H,1H3,(H,19,20,21)
InChIKeyNJSAYULYFQKMBL-UHFFFAOYSA-N
MW362.31 g/mol
LogP2.29
Rot. Bonds5

About 1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonic acid (PubChem CID 87595872) has the molecular formula C14H12F2O7S and a molecular weight of 362.31 g/mol. Its IUPAC name is 1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonic acid
PubChem CID87595872
Molecular FormulaC14H12F2O7S
Molecular Weight362.31 g/mol
Exact Mass362.03
IUPAC Name1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonic acid
SMILESCC(OC(=O)C(F)(F)S(=O)(=O)O)Oc1cccc2c(O)cccc12
InChIInChI=1S/C14H12F2O7S/c1-8(23-13(18)14(15,16)24(19,20)21)22-12-7-3-4-9-10(12)5-2-6-11(9)17/h2-8,17H,1H3,(H,19,20,21)
InChIKeyNJSAYULYFQKMBL-UHFFFAOYSA-N
XLogP2.29
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonic acid (CID 87595872) is 1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonic acid is CC(OC(=O)C(F)(F)S(=O)(=O)O)Oc1cccc2c(O)cccc12.
What is the InChIKey of 1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonic acid?
The InChIKey is NJSAYULYFQKMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2O7S/c1-8(23-13(18)14(15,16)24(19,20)21)22-12-7-3-4-9-10(12)5-2-6-11(9)17/h2-8,17H,1H3,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonic acid has a molecular weight of 362.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 87595872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).