acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

C10H22N2O6S — CID 162316861

IUPACacetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
SMILESCC(=O)O.O=S(=O)(O)CCN1CCN(CCO)CC1
InChIInChI=1S/C8H18N2O4S.C2H4O2/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;1-2(3)4/h11H,1-8H2,(H,12,13,14);1H3,(H,3,4)
InChIKeyUBLIGIPQYUKWOQ-UHFFFAOYSA-N
MW298.36 g/mol
LogP-1.42
Rot. Bonds5

About acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid (PubChem CID 162316861) has the molecular formula C10H22N2O6S and a molecular weight of 298.36 g/mol. Its IUPAC name is acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Nameacetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
PubChem CID162316861
Molecular FormulaC10H22N2O6S
Molecular Weight298.36 g/mol
Exact Mass298.12
IUPAC Nameacetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
SMILESCC(=O)O.O=S(=O)(O)CCN1CCN(CCO)CC1
InChIInChI=1S/C8H18N2O4S.C2H4O2/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;1-2(3)4/h11H,1-8H2,(H,12,13,14);1H3,(H,3,4)
InChIKeyUBLIGIPQYUKWOQ-UHFFFAOYSA-N
XLogP-1.42
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride
CID 172776492
bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride
CID 173116081
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol
CID 87984514
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-morpholin-4-ylethanesulfonic acid
CID 87217926
sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 45157594
CID 88531629
CID 88531629
10-[4-(2-hydroxyethyl)piperazin-1-yl]decane-1-sulfonic acid
CID 132598884
hydrazine;2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid
CID 21484546
ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride
CID 173105240
2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid
CID 91431327
2-oxo-2-[4-(2-sulfoethyl)piperazin-1-yl]acetic acid
CID 2051307
1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-one;2-[4-(2-methylsulfonylethyl)piperazin-1-yl]ethanol
CID 91163001

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The IUPAC name of acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid (CID 162316861) is acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.
What is the SMILES notation for acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The canonical SMILES for acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid is CC(=O)O.O=S(=O)(O)CCN1CCN(CCO)CC1.
What is the InChIKey of acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The InChIKey is UBLIGIPQYUKWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S.C2H4O2/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;1-2(3)4/h11H,1-8H2,(H,12,13,14);1H3,(H,3,4).
What are the key properties of acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid has a molecular weight of 298.36 g/mol, XLogP of -1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 162316861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).