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

C14H20O3S — CID 22029310

IUPAC4-(2,3-dihydro-1H-inden-1-yl)butyl methanesulfonate
SMILESCS(=O)(=O)OCCCCC1CCc2ccccc21
InChIInChI=1S/C14H20O3S/c1-18(15,16)17-11-5-4-7-13-10-9-12-6-2-3-8-14(12)13/h2-3,6,8,13H,4-5,7,9-11H2,1H3
InChIKeyLIKNWMXZRDCXFT-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.86
Rot. Bonds6

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

4-(2,3-dihydro-1H-inden-1-yl)butyl methanesulfonate (PubChem CID 22029310) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-1-yl)butyl methanesulfonate.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-1-yl)butyl methanesulfonate
PubChem CID22029310
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name4-(2,3-dihydro-1H-inden-1-yl)butyl methanesulfonate
SMILESCS(=O)(=O)OCCCCC1CCc2ccccc21
InChIInChI=1S/C14H20O3S/c1-18(15,16)17-11-5-4-7-13-10-9-12-6-2-3-8-14(12)13/h2-3,6,8,13H,4-5,7,9-11H2,1H3
InChIKeyLIKNWMXZRDCXFT-UHFFFAOYSA-N
XLogP2.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-1-yl)butyl methanesulfonate?
The IUPAC name of 4-(2,3-dihydro-1H-inden-1-yl)butyl methanesulfonate (CID 22029310) is 4-(2,3-dihydro-1H-inden-1-yl)butyl methanesulfonate.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-1-yl)butyl methanesulfonate?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-1-yl)butyl methanesulfonate is CS(=O)(=O)OCCCCC1CCc2ccccc21.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-1-yl)butyl methanesulfonate?
The InChIKey is LIKNWMXZRDCXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-18(15,16)17-11-5-4-7-13-10-9-12-6-2-3-8-14(12)13/h2-3,6,8,13H,4-5,7,9-11H2,1H3.
What are the key properties of 4-(2,3-dihydro-1H-inden-1-yl)butyl methanesulfonate?
4-(2,3-dihydro-1H-inden-1-yl)butyl methanesulfonate has a molecular weight of 268.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-1-yl)butyl methanesulfonate is sourced from PubChem (CID 22029310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).