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

C13H13F2O5S- — CID 58372231

IUPAC2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate
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)/p-1
InChIKeyVDYRQYJHXSYBMS-UHFFFAOYSA-M
MW319.31 g/mol
LogP1.47
Rot. Bonds4

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

2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate (PubChem CID 58372231) has the molecular formula C13H13F2O5S- and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate
PubChem CID58372231
Molecular FormulaC13H13F2O5S-
Molecular Weight319.31 g/mol
Exact Mass319.05
IUPAC Name2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate
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)/p-1
InChIKeyVDYRQYJHXSYBMS-UHFFFAOYSA-M
XLogP1.47
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-sulfonate?
The IUPAC name of 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate (CID 58372231) is 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate.
What is the SMILES notation for 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate?
The canonical SMILES for 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate 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-sulfonate?
The InChIKey is VDYRQYJHXSYBMS-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate?
2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate has a molecular weight of 319.31 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-indene-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 58372231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).