1,1-difluoro-2-(1H-indene-2-carbonyloxy)propane-1-sulfonate

C13H11F2O5S- — CID 58372301

IUPAC1,1-difluoro-2-(1H-indene-2-carbonyloxy)propane-1-sulfonate
SMILESCC(OC(=O)C1=Cc2ccccc2C1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C13H12F2O5S/c1-8(13(14,15)21(17,18)19)20-12(16)11-6-9-4-2-3-5-10(9)7-11/h2-6,8H,7H2,1H3,(H,17,18,19)/p-1
InChIKeyPSTAXOVROLPSML-UHFFFAOYSA-M
MW317.29 g/mol
LogP1.70
Rot. Bonds4

About 1,1-difluoro-2-(1H-indene-2-carbonyloxy)propane-1-sulfonate

1,1-difluoro-2-(1H-indene-2-carbonyloxy)propane-1-sulfonate (PubChem CID 58372301) has the molecular formula C13H11F2O5S- and a molecular weight of 317.29 g/mol. Its IUPAC name is 1,1-difluoro-2-(1H-indene-2-carbonyloxy)propane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(1H-indene-2-carbonyloxy)propane-1-sulfonate
PubChem CID58372301
Molecular FormulaC13H11F2O5S-
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name1,1-difluoro-2-(1H-indene-2-carbonyloxy)propane-1-sulfonate
SMILESCC(OC(=O)C1=Cc2ccccc2C1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C13H12F2O5S/c1-8(13(14,15)21(17,18)19)20-12(16)11-6-9-4-2-3-5-10(9)7-11/h2-6,8H,7H2,1H3,(H,17,18,19)/p-1
InChIKeyPSTAXOVROLPSML-UHFFFAOYSA-M
XLogP1.70
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 51.70
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 1,1-difluoro-2-(1H-indene-2-carbonyloxy)propane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-(1H-indene-2-carbonyloxy)propane-1-sulfonate (CID 58372301) is 1,1-difluoro-2-(1H-indene-2-carbonyloxy)propane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-(1H-indene-2-carbonyloxy)propane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-(1H-indene-2-carbonyloxy)propane-1-sulfonate is CC(OC(=O)C1=Cc2ccccc2C1)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-(1H-indene-2-carbonyloxy)propane-1-sulfonate?
The InChIKey is PSTAXOVROLPSML-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12F2O5S/c1-8(13(14,15)21(17,18)19)20-12(16)11-6-9-4-2-3-5-10(9)7-11/h2-6,8H,7H2,1H3,(H,17,18,19)/p-1.
What are the key properties of 1,1-difluoro-2-(1H-indene-2-carbonyloxy)propane-1-sulfonate?
1,1-difluoro-2-(1H-indene-2-carbonyloxy)propane-1-sulfonate has a molecular weight of 317.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(1H-indene-2-carbonyloxy)propane-1-sulfonate is sourced from PubChem (CID 58372301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).