1,1-difluoro-2-naphthalen-2-ylethanesulfonic acid

C12H10F2O3S — CID 23082539

IUPAC1,1-difluoro-2-naphthalen-2-ylethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)Cc1ccc2ccccc2c1
InChIInChI=1S/C12H10F2O3S/c13-12(14,18(15,16)17)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,15,16,17)
InChIKeyWZTIDMMNQJSWQS-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.86
Rot. Bonds3

About 1,1-difluoro-2-naphthalen-2-ylethanesulfonic acid

1,1-difluoro-2-naphthalen-2-ylethanesulfonic acid (PubChem CID 23082539) has the molecular formula C12H10F2O3S and a molecular weight of 272.27 g/mol. Its IUPAC name is 1,1-difluoro-2-naphthalen-2-ylethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-naphthalen-2-ylethanesulfonic acid
PubChem CID23082539
Molecular FormulaC12H10F2O3S
Molecular Weight272.27 g/mol
Exact Mass272.03
IUPAC Name1,1-difluoro-2-naphthalen-2-ylethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)Cc1ccc2ccccc2c1
InChIInChI=1S/C12H10F2O3S/c13-12(14,18(15,16)17)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,15,16,17)
InChIKeyWZTIDMMNQJSWQS-UHFFFAOYSA-N
XLogP2.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-naphthalen-2-ylethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-naphthalen-2-ylethanesulfonic acid (CID 23082539) is 1,1-difluoro-2-naphthalen-2-ylethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-naphthalen-2-ylethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-naphthalen-2-ylethanesulfonic acid is O=S(=O)(O)C(F)(F)Cc1ccc2ccccc2c1.
What is the InChIKey of 1,1-difluoro-2-naphthalen-2-ylethanesulfonic acid?
The InChIKey is WZTIDMMNQJSWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O3S/c13-12(14,18(15,16)17)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,15,16,17).
What are the key properties of 1,1-difluoro-2-naphthalen-2-ylethanesulfonic acid?
1,1-difluoro-2-naphthalen-2-ylethanesulfonic acid has a molecular weight of 272.27 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-naphthalen-2-ylethanesulfonic acid is sourced from PubChem (CID 23082539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).