2,3,3-trimethyl-1-propylsulfonylindol-1-ium

C14H20NO2S+ — CID 69118167

IUPAC2,3,3-trimethyl-1-propylsulfonylindol-1-ium
SMILESCCCS(=O)(=O)[N+]1=C(C)C(C)(C)c2ccccc21
InChIInChI=1S/C14H20NO2S/c1-5-10-18(16,17)15-11(2)14(3,4)12-8-6-7-9-13(12)15/h6-9H,5,10H2,1-4H3/q+1
InChIKeyBWQDLFIMLBXRHB-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.82
Rot. Bonds3

About 2,3,3-trimethyl-1-propylsulfonylindol-1-ium

2,3,3-trimethyl-1-propylsulfonylindol-1-ium (PubChem CID 69118167) has the molecular formula C14H20NO2S+ and a molecular weight of 266.39 g/mol. Its IUPAC name is 2,3,3-trimethyl-1-propylsulfonylindol-1-ium.

Molecular Properties

Compound Name2,3,3-trimethyl-1-propylsulfonylindol-1-ium
PubChem CID69118167
Molecular FormulaC14H20NO2S+
Molecular Weight266.39 g/mol
Exact Mass266.12
IUPAC Name2,3,3-trimethyl-1-propylsulfonylindol-1-ium
SMILESCCCS(=O)(=O)[N+]1=C(C)C(C)(C)c2ccccc21
InChIInChI=1S/C14H20NO2S/c1-5-10-18(16,17)15-11(2)14(3,4)12-8-6-7-9-13(12)15/h6-9H,5,10H2,1-4H3/q+1
InChIKeyBWQDLFIMLBXRHB-UHFFFAOYSA-N
XLogP2.82
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-1-propylsulfonylindol-1-ium?
The IUPAC name of 2,3,3-trimethyl-1-propylsulfonylindol-1-ium (CID 69118167) is 2,3,3-trimethyl-1-propylsulfonylindol-1-ium.
What is the SMILES notation for 2,3,3-trimethyl-1-propylsulfonylindol-1-ium?
The canonical SMILES for 2,3,3-trimethyl-1-propylsulfonylindol-1-ium is CCCS(=O)(=O)[N+]1=C(C)C(C)(C)c2ccccc21.
What is the InChIKey of 2,3,3-trimethyl-1-propylsulfonylindol-1-ium?
The InChIKey is BWQDLFIMLBXRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO2S/c1-5-10-18(16,17)15-11(2)14(3,4)12-8-6-7-9-13(12)15/h6-9H,5,10H2,1-4H3/q+1.
What are the key properties of 2,3,3-trimethyl-1-propylsulfonylindol-1-ium?
2,3,3-trimethyl-1-propylsulfonylindol-1-ium has a molecular weight of 266.39 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-1-propylsulfonylindol-1-ium is sourced from PubChem (CID 69118167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).