2-[bis(2,2-dihydroxyethyl)amino]ethanesulfonic acid

C6H15NO7S — CID 141431357

IUPAC2-[bis(2,2-dihydroxyethyl)amino]ethanesulfonic acid
SMILESO=S(=O)(O)CCN(CC(O)O)CC(O)O
InChIInChI=1S/C6H15NO7S/c8-5(9)3-7(4-6(10)11)1-2-15(12,13)14/h5-6,8-11H,1-4H2,(H,12,13,14)
InChIKeyNXSMSIGOYHVZFY-UHFFFAOYSA-N
MW245.25 g/mol
LogP-3.20
Rot. Bonds7

About 2-[bis(2,2-dihydroxyethyl)amino]ethanesulfonic acid

2-[bis(2,2-dihydroxyethyl)amino]ethanesulfonic acid (PubChem CID 141431357) has the molecular formula C6H15NO7S and a molecular weight of 245.25 g/mol. Its IUPAC name is 2-[bis(2,2-dihydroxyethyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[bis(2,2-dihydroxyethyl)amino]ethanesulfonic acid
PubChem CID141431357
Molecular FormulaC6H15NO7S
Molecular Weight245.25 g/mol
Exact Mass245.06
IUPAC Name2-[bis(2,2-dihydroxyethyl)amino]ethanesulfonic acid
SMILESO=S(=O)(O)CCN(CC(O)O)CC(O)O
InChIInChI=1S/C6H15NO7S/c8-5(9)3-7(4-6(10)11)1-2-15(12,13)14/h5-6,8-11H,1-4H2,(H,12,13,14)
InChIKeyNXSMSIGOYHVZFY-UHFFFAOYSA-N
XLogP-3.20
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 5-3.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2,2-dihydroxyethyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[bis(2,2-dihydroxyethyl)amino]ethanesulfonic acid (CID 141431357) is 2-[bis(2,2-dihydroxyethyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[bis(2,2-dihydroxyethyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[bis(2,2-dihydroxyethyl)amino]ethanesulfonic acid is O=S(=O)(O)CCN(CC(O)O)CC(O)O.
What is the InChIKey of 2-[bis(2,2-dihydroxyethyl)amino]ethanesulfonic acid?
The InChIKey is NXSMSIGOYHVZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO7S/c8-5(9)3-7(4-6(10)11)1-2-15(12,13)14/h5-6,8-11H,1-4H2,(H,12,13,14).
What are the key properties of 2-[bis(2,2-dihydroxyethyl)amino]ethanesulfonic acid?
2-[bis(2,2-dihydroxyethyl)amino]ethanesulfonic acid has a molecular weight of 245.25 g/mol, XLogP of -3.20, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2,2-dihydroxyethyl)amino]ethanesulfonic acid is sourced from PubChem (CID 141431357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).