1-(5-bromothiophen-2-yl)sulfonyl-1-ethylpiperidin-1-ium-2-carboxylic acid

C12H17BrNO4S2+ — CID 22303324

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-1-ethylpiperidin-1-ium-2-carboxylic acid
SMILESCC[N+]1(S(=O)(=O)c2ccc(Br)s2)CCCCC1C(=O)O
InChIInChI=1S/C12H16BrNO4S2/c1-2-14(8-4-3-5-9(14)12(15)16)20(17,18)11-7-6-10(13)19-11/h6-7,9H,2-5,8H2,1H3/p+1
InChIKeyFLXHWHRIEAZMIC-UHFFFAOYSA-O
MW383.31 g/mol
LogP2.67
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)sulfonyl-1-ethylpiperidin-1-ium-2-carboxylic acid

1-(5-bromothiophen-2-yl)sulfonyl-1-ethylpiperidin-1-ium-2-carboxylic acid (PubChem CID 22303324) has the molecular formula C12H17BrNO4S2+ and a molecular weight of 383.31 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-1-ethylpiperidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-1-ethylpiperidin-1-ium-2-carboxylic acid
PubChem CID22303324
Molecular FormulaC12H17BrNO4S2+
Molecular Weight383.31 g/mol
Exact Mass381.98
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-1-ethylpiperidin-1-ium-2-carboxylic acid
SMILESCC[N+]1(S(=O)(=O)c2ccc(Br)s2)CCCCC1C(=O)O
InChIInChI=1S/C12H16BrNO4S2/c1-2-14(8-4-3-5-9(14)12(15)16)20(17,18)11-7-6-10(13)19-11/h6-7,9H,2-5,8H2,1H3/p+1
InChIKeyFLXHWHRIEAZMIC-UHFFFAOYSA-O
XLogP2.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 52.67
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-(5-bromothiophen-2-yl)sulfonyl-1-ethylpiperidin-1-ium-2-carboxylic acid?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-1-ethylpiperidin-1-ium-2-carboxylic acid (CID 22303324) is 1-(5-bromothiophen-2-yl)sulfonyl-1-ethylpiperidin-1-ium-2-carboxylic acid.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-1-ethylpiperidin-1-ium-2-carboxylic acid?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-1-ethylpiperidin-1-ium-2-carboxylic acid is CC[N+]1(S(=O)(=O)c2ccc(Br)s2)CCCCC1C(=O)O.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-1-ethylpiperidin-1-ium-2-carboxylic acid?
The InChIKey is FLXHWHRIEAZMIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16BrNO4S2/c1-2-14(8-4-3-5-9(14)12(15)16)20(17,18)11-7-6-10(13)19-11/h6-7,9H,2-5,8H2,1H3/p+1.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-1-ethylpiperidin-1-ium-2-carboxylic acid?
1-(5-bromothiophen-2-yl)sulfonyl-1-ethylpiperidin-1-ium-2-carboxylic acid has a molecular weight of 383.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-1-ethylpiperidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 22303324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).