sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate

C8H19N2NaO5S — CID 71308703

IUPACsodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate
SMILESO.O=S(=O)([O-])CCN1CCN(CCO)CC1.[Na+]
InChIInChI=1S/C8H18N2O4S.Na.H2O/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;;/h11H,1-8H2,(H,12,13,14);;1H2/q;+1;/p-1
InChIKeyZNJHFNUEQDVFCJ-UHFFFAOYSA-M
MW278.31 g/mol
LogP-5.68
Rot. Bonds5

About sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate

sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate (PubChem CID 71308703) has the molecular formula C8H19N2NaO5S and a molecular weight of 278.31 g/mol. Its IUPAC name is sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate.

Molecular Properties

Compound Namesodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate
PubChem CID71308703
Molecular FormulaC8H19N2NaO5S
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Namesodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate
SMILESO.O=S(=O)([O-])CCN1CCN(CCO)CC1.[Na+]
InChIInChI=1S/C8H18N2O4S.Na.H2O/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;;/h11H,1-8H2,(H,12,13,14);;1H2/q;+1;/p-1
InChIKeyZNJHFNUEQDVFCJ-UHFFFAOYSA-M
XLogP-5.68
TPSA115.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-5.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate)
CID 127258879
sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 45157594
sodium 2-(4-hydroxypiperazin-1-yl)ethanesulfonate
CID 140638912
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-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol
CID 18512424
acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 162316861
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-morpholin-4-ylethanesulfonic acid
CID 87217926
2-(4-methylsulfonylpiperazin-1-yl)ethanol
CID 2762426
10-[4-(2-hydroxyethyl)piperazin-1-yl]decane-1-sulfonic acid
CID 132598884
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 sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate?
The IUPAC name of sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate (CID 71308703) is sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate.
What is the SMILES notation for sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate?
The canonical SMILES for sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate is O.O=S(=O)([O-])CCN1CCN(CCO)CC1.[Na+].
What is the InChIKey of sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate?
The InChIKey is ZNJHFNUEQDVFCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N2O4S.Na.H2O/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;;/h11H,1-8H2,(H,12,13,14);;1H2/q;+1;/p-1.
What are the key properties of sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate?
sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate has a molecular weight of 278.31 g/mol, XLogP of -5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;hydrate is sourced from PubChem (CID 71308703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).