2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate

C8H16N2O6S2-2 — CID 3822203

IUPAC2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate
SMILESO=S(=O)([O-])CCN1CCN(CCS(=O)(=O)[O-])CC1
InChIInChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)/p-2
InChIKeyIHPYMWDTONKSCO-UHFFFAOYSA-L
MW300.36 g/mol
LogP-2.31
Rot. Bonds6

About 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate

2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate (PubChem CID 3822203) has the molecular formula C8H16N2O6S2-2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate
PubChem CID3822203
Molecular FormulaC8H16N2O6S2-2
Molecular Weight300.36 g/mol
Exact Mass300.05
IUPAC Name2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate
SMILESO=S(=O)([O-])CCN1CCN(CCS(=O)(=O)[O-])CC1
InChIInChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)/p-2
InChIKeyIHPYMWDTONKSCO-UHFFFAOYSA-L
XLogP-2.31
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-2.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate?
The IUPAC name of 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate (CID 3822203) is 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate.
What is the SMILES notation for 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate?
The canonical SMILES for 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate is O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)[O-])CC1.
What is the InChIKey of 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate?
The InChIKey is IHPYMWDTONKSCO-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)/p-2.
What are the key properties of 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate?
2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate has a molecular weight of 300.36 g/mol, XLogP of -2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate is sourced from PubChem (CID 3822203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).