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

C14H20O3S — CID 122431019

IUPAC(5,6-diethyl-2,3-dihydro-1H-inden-2-yl) methanesulfonate
SMILESCCc1cc2c(cc1CC)CC(OS(C)(=O)=O)C2
InChIInChI=1S/C14H20O3S/c1-4-10-6-12-8-14(17-18(3,15)16)9-13(12)7-11(10)5-2/h6-7,14H,4-5,8-9H2,1-3H3
InChIKeyDGRMCVPJYTWMIM-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.25
Rot. Bonds4

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

(5,6-diethyl-2,3-dihydro-1H-inden-2-yl) methanesulfonate (PubChem CID 122431019) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is (5,6-diethyl-2,3-dihydro-1H-inden-2-yl) methanesulfonate.

Molecular Properties

Compound Name(5,6-diethyl-2,3-dihydro-1H-inden-2-yl) methanesulfonate
PubChem CID122431019
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name(5,6-diethyl-2,3-dihydro-1H-inden-2-yl) methanesulfonate
SMILESCCc1cc2c(cc1CC)CC(OS(C)(=O)=O)C2
InChIInChI=1S/C14H20O3S/c1-4-10-6-12-8-14(17-18(3,15)16)9-13(12)7-11(10)5-2/h6-7,14H,4-5,8-9H2,1-3H3
InChIKeyDGRMCVPJYTWMIM-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.25
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 (5,6-diethyl-2,3-dihydro-1H-inden-2-yl) methanesulfonate?
The IUPAC name of (5,6-diethyl-2,3-dihydro-1H-inden-2-yl) methanesulfonate (CID 122431019) is (5,6-diethyl-2,3-dihydro-1H-inden-2-yl) methanesulfonate.
What is the SMILES notation for (5,6-diethyl-2,3-dihydro-1H-inden-2-yl) methanesulfonate?
The canonical SMILES for (5,6-diethyl-2,3-dihydro-1H-inden-2-yl) methanesulfonate is CCc1cc2c(cc1CC)CC(OS(C)(=O)=O)C2.
What is the InChIKey of (5,6-diethyl-2,3-dihydro-1H-inden-2-yl) methanesulfonate?
The InChIKey is DGRMCVPJYTWMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-4-10-6-12-8-14(17-18(3,15)16)9-13(12)7-11(10)5-2/h6-7,14H,4-5,8-9H2,1-3H3.
What are the key properties of (5,6-diethyl-2,3-dihydro-1H-inden-2-yl) methanesulfonate?
(5,6-diethyl-2,3-dihydro-1H-inden-2-yl) methanesulfonate has a molecular weight of 268.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-diethyl-2,3-dihydro-1H-inden-2-yl) methanesulfonate is sourced from PubChem (CID 122431019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).