potassium 2-[bis(1-hydroxypropan-2-yl)amino]ethanesulfonate

C8H18KNO5S — CID 58122634

IUPACpotassium 2-[bis(1-hydroxypropan-2-yl)amino]ethanesulfonate
SMILESCC(CO)N(CCS(=O)(=O)[O-])C(C)CO.[K+]
InChIInChI=1S/C8H19NO5S.K/c1-7(5-10)9(8(2)6-11)3-4-15(12,13)14;/h7-8,10-11H,3-6H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyRRCKFCFRDUIIIC-UHFFFAOYSA-M
MW279.40 g/mol
LogP-4.40
Rot. Bonds7

About potassium 2-[bis(1-hydroxypropan-2-yl)amino]ethanesulfonate

potassium 2-[bis(1-hydroxypropan-2-yl)amino]ethanesulfonate (PubChem CID 58122634) has the molecular formula C8H18KNO5S and a molecular weight of 279.40 g/mol. Its IUPAC name is potassium 2-[bis(1-hydroxypropan-2-yl)amino]ethanesulfonate.

Molecular Properties

Compound Namepotassium 2-[bis(1-hydroxypropan-2-yl)amino]ethanesulfonate
PubChem CID58122634
Molecular FormulaC8H18KNO5S
Molecular Weight279.40 g/mol
Exact Mass279.05
IUPAC Namepotassium 2-[bis(1-hydroxypropan-2-yl)amino]ethanesulfonate
SMILESCC(CO)N(CCS(=O)(=O)[O-])C(C)CO.[K+]
InChIInChI=1S/C8H19NO5S.K/c1-7(5-10)9(8(2)6-11)3-4-15(12,13)14;/h7-8,10-11H,3-6H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyRRCKFCFRDUIIIC-UHFFFAOYSA-M
XLogP-4.40
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 5-4.40
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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Frequently Asked Questions

What is the IUPAC name of potassium 2-[bis(1-hydroxypropan-2-yl)amino]ethanesulfonate?
The IUPAC name of potassium 2-[bis(1-hydroxypropan-2-yl)amino]ethanesulfonate (CID 58122634) is potassium 2-[bis(1-hydroxypropan-2-yl)amino]ethanesulfonate.
What is the SMILES notation for potassium 2-[bis(1-hydroxypropan-2-yl)amino]ethanesulfonate?
The canonical SMILES for potassium 2-[bis(1-hydroxypropan-2-yl)amino]ethanesulfonate is CC(CO)N(CCS(=O)(=O)[O-])C(C)CO.[K+].
What is the InChIKey of potassium 2-[bis(1-hydroxypropan-2-yl)amino]ethanesulfonate?
The InChIKey is RRCKFCFRDUIIIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19NO5S.K/c1-7(5-10)9(8(2)6-11)3-4-15(12,13)14;/h7-8,10-11H,3-6H2,1-2H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of potassium 2-[bis(1-hydroxypropan-2-yl)amino]ethanesulfonate?
potassium 2-[bis(1-hydroxypropan-2-yl)amino]ethanesulfonate has a molecular weight of 279.40 g/mol, XLogP of -4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[bis(1-hydroxypropan-2-yl)amino]ethanesulfonate is sourced from PubChem (CID 58122634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).