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

C12H16O3S — CID 22735607

IUPAC2-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1Cc2ccccc2C1
InChIInChI=1S/C12H16O3S/c1-16(13,14)15-7-6-10-8-11-4-2-3-5-12(11)9-10/h2-5,10H,6-9H2,1H3
InChIKeyPVRRJSAZSKKAFB-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.77
Rot. Bonds4

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

2-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate (PubChem CID 22735607) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate
PubChem CID22735607
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1Cc2ccccc2C1
InChIInChI=1S/C12H16O3S/c1-16(13,14)15-7-6-10-8-11-4-2-3-5-12(11)9-10/h2-5,10H,6-9H2,1H3
InChIKeyPVRRJSAZSKKAFB-UHFFFAOYSA-N
XLogP1.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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 2-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate?
The IUPAC name of 2-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate (CID 22735607) is 2-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate is CS(=O)(=O)OCCC1Cc2ccccc2C1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate?
The InChIKey is PVRRJSAZSKKAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-16(13,14)15-7-6-10-8-11-4-2-3-5-12(11)9-10/h2-5,10H,6-9H2,1H3.
What are the key properties of 2-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate?
2-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate has a molecular weight of 240.32 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-2-yl)ethyl methanesulfonate is sourced from PubChem (CID 22735607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).