sodium [bis(2-hydroxyethyl)amino]methanesulfonate

C5H12NNaO5S — CID 23686658

IUPACsodium [bis(2-hydroxyethyl)amino]methanesulfonate
SMILESO=S(=O)([O-])CN(CCO)CCO.[Na+]
InChIInChI=1S/C5H13NO5S.Na/c7-3-1-6(2-4-8)5-12(9,10)11;/h7-8H,1-5H2,(H,9,10,11);/q;+1/p-1
InChIKeyAKPBRLRJVQJTQN-UHFFFAOYSA-M
MW221.21 g/mol
LogP-5.22
Rot. Bonds6

About sodium [bis(2-hydroxyethyl)amino]methanesulfonate

sodium [bis(2-hydroxyethyl)amino]methanesulfonate (PubChem CID 23686658) has the molecular formula C5H12NNaO5S and a molecular weight of 221.21 g/mol. Its IUPAC name is sodium [bis(2-hydroxyethyl)amino]methanesulfonate.

Molecular Properties

Compound Namesodium [bis(2-hydroxyethyl)amino]methanesulfonate
PubChem CID23686658
Molecular FormulaC5H12NNaO5S
Molecular Weight221.21 g/mol
Exact Mass221.03
IUPAC Namesodium [bis(2-hydroxyethyl)amino]methanesulfonate
SMILESO=S(=O)([O-])CN(CCO)CCO.[Na+]
InChIInChI=1S/C5H13NO5S.Na/c7-3-1-6(2-4-8)5-12(9,10)11;/h7-8H,1-5H2,(H,9,10,11);/q;+1/p-1
InChIKeyAKPBRLRJVQJTQN-UHFFFAOYSA-M
XLogP-5.22
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 5-5.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(Bis(2-hydroxyethyl)amino)ethanesulphonic acid
CID 73243
Sodium 2-(bis(2-hydroxyethyl)amino)ethane-1-sulfonate
CID 23671640
Sodium 2-(dimethylamino)-1-hydroxyethanesulfonate
CID 71607346
2-Hydroxyethyl-trimethylammonium methanesulfonate
CID 21118267
Bis-hydroxyethylaminoethane sulfonic acid
CID 21932458
potassium N,N-bis-(hydroxyethyl)-2-aminoethanesulfonate
CID 58122640
[Bis(2-hydroxyethyl)amino]methanesulfonic acid
CID 117651
2-[Bis(2-hydroxyethyl)amino]ethanesulfonate
CID 4189398
Ethanaminium, 2-hydroxy-N-(2-hydroxyethyl)-N,N-dimethyl-, methanesulfonate (1:1)
CID 87184423
N,N-bis[2-hydroxyethyl]amino-ethanol sulfonic acid
CID 129694291
Tris(2-hydroxyethyl)-(sulfomethyl)azanium
CID 13848346
N,N-Bis-(2-hydroxy-ethyl)-methanesulfonamide
CID 19906423

Frequently Asked Questions

What is the IUPAC name of sodium [bis(2-hydroxyethyl)amino]methanesulfonate?
The IUPAC name of sodium [bis(2-hydroxyethyl)amino]methanesulfonate (CID 23686658) is sodium [bis(2-hydroxyethyl)amino]methanesulfonate.
What is the SMILES notation for sodium [bis(2-hydroxyethyl)amino]methanesulfonate?
The canonical SMILES for sodium [bis(2-hydroxyethyl)amino]methanesulfonate is O=S(=O)([O-])CN(CCO)CCO.[Na+].
What is the InChIKey of sodium [bis(2-hydroxyethyl)amino]methanesulfonate?
The InChIKey is AKPBRLRJVQJTQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13NO5S.Na/c7-3-1-6(2-4-8)5-12(9,10)11;/h7-8H,1-5H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium [bis(2-hydroxyethyl)amino]methanesulfonate?
sodium [bis(2-hydroxyethyl)amino]methanesulfonate has a molecular weight of 221.21 g/mol, XLogP of -5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [bis(2-hydroxyethyl)amino]methanesulfonate is sourced from PubChem (CID 23686658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).