2-(2,3-dihydronaphthalen-1-yl)-1,1-difluoroethanesulfonic acid

C12H12F2O3S — CID 147889014

IUPAC2-(2,3-dihydronaphthalen-1-yl)-1,1-difluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)CC1=c2ccccc2=CCC1
InChIInChI=1S/C12H12F2O3S/c13-12(14,18(15,16)17)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-2,4-5,7H,3,6,8H2,(H,15,16,17)
InChIKeyIBXCEYABXORLHE-UHFFFAOYSA-N
MW274.29 g/mol
LogP1.28
Rot. Bonds3

About 2-(2,3-dihydronaphthalen-1-yl)-1,1-difluoroethanesulfonic acid

2-(2,3-dihydronaphthalen-1-yl)-1,1-difluoroethanesulfonic acid (PubChem CID 147889014) has the molecular formula C12H12F2O3S and a molecular weight of 274.29 g/mol. Its IUPAC name is 2-(2,3-dihydronaphthalen-1-yl)-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(2,3-dihydronaphthalen-1-yl)-1,1-difluoroethanesulfonic acid
PubChem CID147889014
Molecular FormulaC12H12F2O3S
Molecular Weight274.29 g/mol
Exact Mass274.05
IUPAC Name2-(2,3-dihydronaphthalen-1-yl)-1,1-difluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)CC1=c2ccccc2=CCC1
InChIInChI=1S/C12H12F2O3S/c13-12(14,18(15,16)17)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-2,4-5,7H,3,6,8H2,(H,15,16,17)
InChIKeyIBXCEYABXORLHE-UHFFFAOYSA-N
XLogP1.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.28
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 2-(2,3-dihydronaphthalen-1-yl)-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(2,3-dihydronaphthalen-1-yl)-1,1-difluoroethanesulfonic acid (CID 147889014) is 2-(2,3-dihydronaphthalen-1-yl)-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(2,3-dihydronaphthalen-1-yl)-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(2,3-dihydronaphthalen-1-yl)-1,1-difluoroethanesulfonic acid is O=S(=O)(O)C(F)(F)CC1=c2ccccc2=CCC1.
What is the InChIKey of 2-(2,3-dihydronaphthalen-1-yl)-1,1-difluoroethanesulfonic acid?
The InChIKey is IBXCEYABXORLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3S/c13-12(14,18(15,16)17)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-2,4-5,7H,3,6,8H2,(H,15,16,17).
What are the key properties of 2-(2,3-dihydronaphthalen-1-yl)-1,1-difluoroethanesulfonic acid?
2-(2,3-dihydronaphthalen-1-yl)-1,1-difluoroethanesulfonic acid has a molecular weight of 274.29 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydronaphthalen-1-yl)-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 147889014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).