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

C13H10F2O6S — CID 89031132

IUPAC1,1-difluoro-2-[(5-hydroxynaphthalen-2-yl)methoxy]-2-oxoethanesulfonic acid
SMILESO=C(OCc1ccc2c(O)cccc2c1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H10F2O6S/c14-13(15,22(18,19)20)12(17)21-7-8-4-5-10-9(6-8)2-1-3-11(10)16/h1-6,16H,7H2,(H,18,19,20)
InChIKeyFHRALWUJYMCLOX-UHFFFAOYSA-N
MW332.28 g/mol
LogP2.07
Rot. Bonds4

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

1,1-difluoro-2-[(5-hydroxynaphthalen-2-yl)methoxy]-2-oxoethanesulfonic acid (PubChem CID 89031132) has the molecular formula C13H10F2O6S and a molecular weight of 332.28 g/mol. Its IUPAC name is 1,1-difluoro-2-[(5-hydroxynaphthalen-2-yl)methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(5-hydroxynaphthalen-2-yl)methoxy]-2-oxoethanesulfonic acid
PubChem CID89031132
Molecular FormulaC13H10F2O6S
Molecular Weight332.28 g/mol
Exact Mass332.02
IUPAC Name1,1-difluoro-2-[(5-hydroxynaphthalen-2-yl)methoxy]-2-oxoethanesulfonic acid
SMILESO=C(OCc1ccc2c(O)cccc2c1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H10F2O6S/c14-13(15,22(18,19)20)12(17)21-7-8-4-5-10-9(6-8)2-1-3-11(10)16/h1-6,16H,7H2,(H,18,19,20)
InChIKeyFHRALWUJYMCLOX-UHFFFAOYSA-N
XLogP2.07
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(5-hydroxynaphthalen-2-yl)methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(5-hydroxynaphthalen-2-yl)methoxy]-2-oxoethanesulfonic acid (CID 89031132) is 1,1-difluoro-2-[(5-hydroxynaphthalen-2-yl)methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(5-hydroxynaphthalen-2-yl)methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(5-hydroxynaphthalen-2-yl)methoxy]-2-oxoethanesulfonic acid is O=C(OCc1ccc2c(O)cccc2c1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[(5-hydroxynaphthalen-2-yl)methoxy]-2-oxoethanesulfonic acid?
The InChIKey is FHRALWUJYMCLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O6S/c14-13(15,22(18,19)20)12(17)21-7-8-4-5-10-9(6-8)2-1-3-11(10)16/h1-6,16H,7H2,(H,18,19,20).
What are the key properties of 1,1-difluoro-2-[(5-hydroxynaphthalen-2-yl)methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[(5-hydroxynaphthalen-2-yl)methoxy]-2-oxoethanesulfonic acid has a molecular weight of 332.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(5-hydroxynaphthalen-2-yl)methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 89031132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).