2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonic acid

C12H12F2O5S — CID 58372260

IUPAC2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1Cc2ccccc2C1
InChIInChI=1S/C12H12F2O5S/c13-12(14,20(16,17)18)7-19-11(15)10-5-8-3-1-2-4-9(8)6-10/h1-4,10H,5-7H2,(H,16,17,18)
InChIKeyPWBRDXWJRPFOGY-UHFFFAOYSA-N
MW306.29 g/mol
LogP1.43
Rot. Bonds4

About 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonic acid

2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonic acid (PubChem CID 58372260) has the molecular formula C12H12F2O5S and a molecular weight of 306.29 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonic acid
PubChem CID58372260
Molecular FormulaC12H12F2O5S
Molecular Weight306.29 g/mol
Exact Mass306.04
IUPAC Name2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1Cc2ccccc2C1
InChIInChI=1S/C12H12F2O5S/c13-12(14,20(16,17)18)7-19-11(15)10-5-8-3-1-2-4-9(8)6-10/h1-4,10H,5-7H2,(H,16,17,18)
InChIKeyPWBRDXWJRPFOGY-UHFFFAOYSA-N
XLogP1.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonic acid (CID 58372260) is 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)C1Cc2ccccc2C1.
What is the InChIKey of 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonic acid?
The InChIKey is PWBRDXWJRPFOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O5S/c13-12(14,20(16,17)18)7-19-11(15)10-5-8-3-1-2-4-9(8)6-10/h1-4,10H,5-7H2,(H,16,17,18).
What are the key properties of 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonic acid?
2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonic acid has a molecular weight of 306.29 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 58372260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).