1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid

C12H10F2O5S — CID 121311441

IUPAC1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1C=Cc2ccccc21
InChIInChI=1S/C12H10F2O5S/c13-12(14,20(16,17)18)7-19-11(15)10-6-5-8-3-1-2-4-9(8)10/h1-6,10H,7H2,(H,16,17,18)
InChIKeyRKNMJYQXUAEBCU-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.82
Rot. Bonds4

About 1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid

1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid (PubChem CID 121311441) has the molecular formula C12H10F2O5S and a molecular weight of 304.27 g/mol. Its IUPAC name is 1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid
PubChem CID121311441
Molecular FormulaC12H10F2O5S
Molecular Weight304.27 g/mol
Exact Mass304.02
IUPAC Name1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1C=Cc2ccccc21
InChIInChI=1S/C12H10F2O5S/c13-12(14,20(16,17)18)7-19-11(15)10-6-5-8-3-1-2-4-9(8)10/h1-6,10H,7H2,(H,16,17,18)
InChIKeyRKNMJYQXUAEBCU-UHFFFAOYSA-N
XLogP1.82
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.82
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 1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid (CID 121311441) is 1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)C1C=Cc2ccccc21.
What is the InChIKey of 1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid?
The InChIKey is RKNMJYQXUAEBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O5S/c13-12(14,20(16,17)18)7-19-11(15)10-6-5-8-3-1-2-4-9(8)10/h1-6,10H,7H2,(H,16,17,18).
What are the key properties of 1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid?
1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid has a molecular weight of 304.27 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid is sourced from PubChem (CID 121311441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).