1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonic acid

C13H12F2O3S — CID 58571656

IUPAC1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)CCc1cccc2ccccc12
InChIInChI=1S/C13H12F2O3S/c14-13(15,19(16,17)18)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,16,17,18)
InChIKeyKEGMZRDVGJHVOH-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.25
Rot. Bonds4

About 1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonic acid

1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonic acid (PubChem CID 58571656) has the molecular formula C13H12F2O3S and a molecular weight of 286.30 g/mol. Its IUPAC name is 1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonic acid
PubChem CID58571656
Molecular FormulaC13H12F2O3S
Molecular Weight286.30 g/mol
Exact Mass286.05
IUPAC Name1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)CCc1cccc2ccccc12
InChIInChI=1S/C13H12F2O3S/c14-13(15,19(16,17)18)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,16,17,18)
InChIKeyKEGMZRDVGJHVOH-UHFFFAOYSA-N
XLogP3.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.25
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-3-naphthalen-1-ylpropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonic acid (CID 58571656) is 1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)CCc1cccc2ccccc12.
What is the InChIKey of 1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonic acid?
The InChIKey is KEGMZRDVGJHVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O3S/c14-13(15,19(16,17)18)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,16,17,18).
What are the key properties of 1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonic acid?
1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonic acid has a molecular weight of 286.30 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonic acid is sourced from PubChem (CID 58571656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).