(5,6-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate

C10H10F2O3S — CID 19699446

IUPAC(5,6-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCc2cc(F)c(F)cc21
InChIInChI=1S/C10H10F2O3S/c1-16(13,14)15-10-3-2-6-4-8(11)9(12)5-7(6)10/h4-5,10H,2-3H2,1H3
InChIKeyTUOSJWLPKSGSNY-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.93
Rot. Bonds2

About (5,6-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate

(5,6-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate (PubChem CID 19699446) has the molecular formula C10H10F2O3S and a molecular weight of 248.25 g/mol. Its IUPAC name is (5,6-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate.

Molecular Properties

Compound Name(5,6-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate
PubChem CID19699446
Molecular FormulaC10H10F2O3S
Molecular Weight248.25 g/mol
Exact Mass248.03
IUPAC Name(5,6-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCc2cc(F)c(F)cc21
InChIInChI=1S/C10H10F2O3S/c1-16(13,14)15-10-3-2-6-4-8(11)9(12)5-7(6)10/h4-5,10H,2-3H2,1H3
InChIKeyTUOSJWLPKSGSNY-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (5,6-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5,6-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
The IUPAC name of (5,6-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate (CID 19699446) is (5,6-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate.
What is the SMILES notation for (5,6-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
The canonical SMILES for (5,6-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate is CS(=O)(=O)OC1CCc2cc(F)c(F)cc21.
What is the InChIKey of (5,6-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
The InChIKey is TUOSJWLPKSGSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O3S/c1-16(13,14)15-10-3-2-6-4-8(11)9(12)5-7(6)10/h4-5,10H,2-3H2,1H3.
What are the key properties of (5,6-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
(5,6-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate has a molecular weight of 248.25 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-difluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate is sourced from PubChem (CID 19699446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).