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

C13H14F2O5S — CID 58372232

IUPAC2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C1Cc2ccccc2C1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H14F2O5S/c1-8(13(14,15)21(17,18)19)20-12(16)11-6-9-4-2-3-5-10(9)7-11/h2-5,8,11H,6-7H2,1H3,(H,17,18,19)
InChIKeyVDYRQYJHXSYBMS-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.81
Rot. Bonds4

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

2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid (PubChem CID 58372232) has the molecular formula C13H14F2O5S and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
PubChem CID58372232
Molecular FormulaC13H14F2O5S
Molecular Weight320.31 g/mol
Exact Mass320.05
IUPAC Name2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C1Cc2ccccc2C1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H14F2O5S/c1-8(13(14,15)21(17,18)19)20-12(16)11-6-9-4-2-3-5-10(9)7-11/h2-5,8,11H,6-7H2,1H3,(H,17,18,19)
InChIKeyVDYRQYJHXSYBMS-UHFFFAOYSA-N
XLogP1.81
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.81
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-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid (CID 58372232) is 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid is CC(OC(=O)C1Cc2ccccc2C1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is VDYRQYJHXSYBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O5S/c1-8(13(14,15)21(17,18)19)20-12(16)11-6-9-4-2-3-5-10(9)7-11/h2-5,8,11H,6-7H2,1H3,(H,17,18,19).
What are the key properties of 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid?
2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 320.31 g/mol, XLogP of 1.81, 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-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 58372232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).