1-[1-(1-sulfoethyl)piperazin-1-ium-1-yl]ethanesulfonic acid

C8H19N2O6S2+ — CID 54312940

IUPAC1-[1-(1-sulfoethyl)piperazin-1-ium-1-yl]ethanesulfonic acid
SMILESCC([N+]1(C(C)S(=O)(=O)O)CCNCC1)S(=O)(=O)O
InChIInChI=1S/C8H18N2O6S2/c1-7(17(11,12)13)10(5-3-9-4-6-10)8(2)18(14,15)16/h7-9H,3-6H2,1-2H3,(H-,11,12,13,14,15,16)/p+1
InChIKeyYFLHXCXVNDWYII-UHFFFAOYSA-O
MW303.38 g/mol
LogP-1.13
Rot. Bonds4

About 1-[1-(1-sulfoethyl)piperazin-1-ium-1-yl]ethanesulfonic acid

1-[1-(1-sulfoethyl)piperazin-1-ium-1-yl]ethanesulfonic acid (PubChem CID 54312940) has the molecular formula C8H19N2O6S2+ and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-[1-(1-sulfoethyl)piperazin-1-ium-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name1-[1-(1-sulfoethyl)piperazin-1-ium-1-yl]ethanesulfonic acid
PubChem CID54312940
Molecular FormulaC8H19N2O6S2+
Molecular Weight303.38 g/mol
Exact Mass303.07
IUPAC Name1-[1-(1-sulfoethyl)piperazin-1-ium-1-yl]ethanesulfonic acid
SMILESCC([N+]1(C(C)S(=O)(=O)O)CCNCC1)S(=O)(=O)O
InChIInChI=1S/C8H18N2O6S2/c1-7(17(11,12)13)10(5-3-9-4-6-10)8(2)18(14,15)16/h7-9H,3-6H2,1-2H3,(H-,11,12,13,14,15,16)/p+1
InChIKeyYFLHXCXVNDWYII-UHFFFAOYSA-O
XLogP-1.13
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethane-1,1-disulfonic acid;morpholine
CID 174515789
2-hydroxy-1-piperazin-1-ylpropane-1-sulfonic acid
CID 19008585
sulfuric acid;tetramethylphosphanium
CID 87132357
N-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 16791160
2-aminoethanesulfonic acid;2-hydroxypropanoic acid;piperazine
CID 174739722
3-hydroxy-1-piperazin-1-ylbutane-2-sulfonic acid
CID 87724398
ethyl-hydroxy-oxo-sulfanylidene-λ6-sulfane;piperazine
CID 175002873
1-hydroxy-1-methylpiperazin-1-ium
CID 89307990
methanesulfonic acid;piperidin-4-one
CID 155024087
piperidin-4-ylmethylsulfonyl 2-methylpropanoate
CID 175450832
ethanesulfonic acid;piperazine;propane-1,2,3-triol
CID 174867794
ethane-1,2-disulfonic acid;piperazine
CID 174840116

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-sulfoethyl)piperazin-1-ium-1-yl]ethanesulfonic acid?
The IUPAC name of 1-[1-(1-sulfoethyl)piperazin-1-ium-1-yl]ethanesulfonic acid (CID 54312940) is 1-[1-(1-sulfoethyl)piperazin-1-ium-1-yl]ethanesulfonic acid.
What is the SMILES notation for 1-[1-(1-sulfoethyl)piperazin-1-ium-1-yl]ethanesulfonic acid?
The canonical SMILES for 1-[1-(1-sulfoethyl)piperazin-1-ium-1-yl]ethanesulfonic acid is CC([N+]1(C(C)S(=O)(=O)O)CCNCC1)S(=O)(=O)O.
What is the InChIKey of 1-[1-(1-sulfoethyl)piperazin-1-ium-1-yl]ethanesulfonic acid?
The InChIKey is YFLHXCXVNDWYII-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H18N2O6S2/c1-7(17(11,12)13)10(5-3-9-4-6-10)8(2)18(14,15)16/h7-9H,3-6H2,1-2H3,(H-,11,12,13,14,15,16)/p+1.
What are the key properties of 1-[1-(1-sulfoethyl)piperazin-1-ium-1-yl]ethanesulfonic acid?
1-[1-(1-sulfoethyl)piperazin-1-ium-1-yl]ethanesulfonic acid has a molecular weight of 303.38 g/mol, XLogP of -1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-sulfoethyl)piperazin-1-ium-1-yl]ethanesulfonic acid is sourced from PubChem (CID 54312940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).