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

C12H16O3S — CID 19774113

IUPAC1-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)C1Cc2ccccc2C1
InChIInChI=1S/C12H16O3S/c1-9(15-16(2,13)14)12-7-10-5-3-4-6-11(10)8-12/h3-6,9,12H,7-8H2,1-2H3
InChIKeyHXULNJCOTARSQE-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.77
Rot. Bonds3

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

1-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate (PubChem CID 19774113) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate
PubChem CID19774113
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name1-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)C1Cc2ccccc2C1
InChIInChI=1S/C12H16O3S/c1-9(15-16(2,13)14)12-7-10-5-3-4-6-11(10)8-12/h3-6,9,12H,7-8H2,1-2H3
InChIKeyHXULNJCOTARSQE-UHFFFAOYSA-N
XLogP1.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.77
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 1-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate?
The IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate (CID 19774113) is 1-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate is CC(OS(C)(=O)=O)C1Cc2ccccc2C1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate?
The InChIKey is HXULNJCOTARSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9(15-16(2,13)14)12-7-10-5-3-4-6-11(10)8-12/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate?
1-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate has a molecular weight of 240.32 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate is sourced from PubChem (CID 19774113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).