methyl 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate

C9H20N2O4S — CID 15145736

IUPACmethyl 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
SMILESCOS(=O)(=O)CCN1CCN(CCO)CC1
InChIInChI=1S/C9H20N2O4S/c1-15-16(13,14)9-7-11-4-2-10(3-5-11)6-8-12/h12H,2-9H2,1H3
InChIKeyABORVICERAGIGK-UHFFFAOYSA-N
MW252.34 g/mol
LogP-1.43
Rot. Bonds6

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

methyl 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate (PubChem CID 15145736) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
PubChem CID15145736
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC Namemethyl 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
SMILESCOS(=O)(=O)CCN1CCN(CCO)CC1
InChIInChI=1S/C9H20N2O4S/c1-15-16(13,14)9-7-11-4-2-10(3-5-11)6-8-12/h12H,2-9H2,1H3
InChIKeyABORVICERAGIGK-UHFFFAOYSA-N
XLogP-1.43
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-1.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
The IUPAC name of methyl 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate (CID 15145736) is methyl 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate.
What is the SMILES notation for methyl 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
The canonical SMILES for methyl 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate is COS(=O)(=O)CCN1CCN(CCO)CC1.
What is the InChIKey of methyl 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
The InChIKey is ABORVICERAGIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4S/c1-15-16(13,14)9-7-11-4-2-10(3-5-11)6-8-12/h12H,2-9H2,1H3.
What are the key properties of methyl 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
methyl 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate has a molecular weight of 252.34 g/mol, XLogP of -1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate is sourced from PubChem (CID 15145736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).