1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylic acid

C12H18NO4S2+ — CID 22303328

IUPAC1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylic acid
SMILESCC[N+]1(S(=O)(=O)c2cccs2)CCC(C(=O)O)CC1
InChIInChI=1S/C12H17NO4S2/c1-2-13(7-5-10(6-8-13)12(14)15)19(16,17)11-4-3-9-18-11/h3-4,9-10H,2,5-8H2,1H3/p+1
InChIKeyCPPPNUVOPZILII-UHFFFAOYSA-O
MW304.41 g/mol
LogP1.77
Rot. Bonds4

About 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylic acid

1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylic acid (PubChem CID 22303328) has the molecular formula C12H18NO4S2+ and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylic acid
PubChem CID22303328
Molecular FormulaC12H18NO4S2+
Molecular Weight304.41 g/mol
Exact Mass304.07
IUPAC Name1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylic acid
SMILESCC[N+]1(S(=O)(=O)c2cccs2)CCC(C(=O)O)CC1
InChIInChI=1S/C12H17NO4S2/c1-2-13(7-5-10(6-8-13)12(14)15)19(16,17)11-4-3-9-18-11/h3-4,9-10H,2,5-8H2,1H3/p+1
InChIKeyCPPPNUVOPZILII-UHFFFAOYSA-O
XLogP1.77
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylic acid?
The IUPAC name of 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylic acid (CID 22303328) is 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylic acid is CC[N+]1(S(=O)(=O)c2cccs2)CCC(C(=O)O)CC1.
What is the InChIKey of 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylic acid?
The InChIKey is CPPPNUVOPZILII-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17NO4S2/c1-2-13(7-5-10(6-8-13)12(14)15)19(16,17)11-4-3-9-18-11/h3-4,9-10H,2,5-8H2,1H3/p+1.
What are the key properties of 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylic acid?
1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylic acid has a molecular weight of 304.41 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-thiophen-2-ylsulfonylpiperidin-1-ium-4-carboxylic acid is sourced from PubChem (CID 22303328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).