(4-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate

C10H11FO3S — CID 102620825

IUPAC(4-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCc2c(F)cccc21
InChIInChI=1S/C10H11FO3S/c1-15(12,13)14-10-6-5-7-8(10)3-2-4-9(7)11/h2-4,10H,5-6H2,1H3
InChIKeyQWPBPMWAGPVCON-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.79
Rot. Bonds2

About (4-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate

(4-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate (PubChem CID 102620825) has the molecular formula C10H11FO3S and a molecular weight of 230.26 g/mol. Its IUPAC name is (4-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate.

Molecular Properties

Compound Name(4-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate
PubChem CID102620825
Molecular FormulaC10H11FO3S
Molecular Weight230.26 g/mol
Exact Mass230.04
IUPAC Name(4-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCc2c(F)cccc21
InChIInChI=1S/C10H11FO3S/c1-15(12,13)14-10-6-5-7-8(10)3-2-4-9(7)11/h2-4,10H,5-6H2,1H3
InChIKeyQWPBPMWAGPVCON-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
The IUPAC name of (4-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate (CID 102620825) is (4-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate.
What is the SMILES notation for (4-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
The canonical SMILES for (4-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate is CS(=O)(=O)OC1CCc2c(F)cccc21.
What is the InChIKey of (4-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
The InChIKey is QWPBPMWAGPVCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO3S/c1-15(12,13)14-10-6-5-7-8(10)3-2-4-9(7)11/h2-4,10H,5-6H2,1H3.
What are the key properties of (4-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate?
(4-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate has a molecular weight of 230.26 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2,3-dihydro-1H-inden-1-yl) methanesulfonate is sourced from PubChem (CID 102620825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).