5-hydroxy-3,3-bis(2-hydroxyethyl)-1-(methylamino)pentane-1-sulfonic acid

C10H23NO6S — CID 139775812

IUPAC5-hydroxy-3,3-bis(2-hydroxyethyl)-1-(methylamino)pentane-1-sulfonic acid
SMILESCNC(CC(CCO)(CCO)CCO)S(=O)(=O)O
InChIInChI=1S/C10H23NO6S/c1-11-9(18(15,16)17)8-10(2-5-12,3-6-13)4-7-14/h9,11-14H,2-8H2,1H3,(H,15,16,17)
InChIKeyHLYMUTKXYXMHKX-UHFFFAOYSA-N
MW285.36 g/mol
LogP-1.06
Rot. Bonds10

About 5-hydroxy-3,3-bis(2-hydroxyethyl)-1-(methylamino)pentane-1-sulfonic acid

5-hydroxy-3,3-bis(2-hydroxyethyl)-1-(methylamino)pentane-1-sulfonic acid (PubChem CID 139775812) has the molecular formula C10H23NO6S and a molecular weight of 285.36 g/mol. Its IUPAC name is 5-hydroxy-3,3-bis(2-hydroxyethyl)-1-(methylamino)pentane-1-sulfonic acid.

Molecular Properties

Compound Name5-hydroxy-3,3-bis(2-hydroxyethyl)-1-(methylamino)pentane-1-sulfonic acid
PubChem CID139775812
Molecular FormulaC10H23NO6S
Molecular Weight285.36 g/mol
Exact Mass285.12
IUPAC Name5-hydroxy-3,3-bis(2-hydroxyethyl)-1-(methylamino)pentane-1-sulfonic acid
SMILESCNC(CC(CCO)(CCO)CCO)S(=O)(=O)O
InChIInChI=1S/C10H23NO6S/c1-11-9(18(15,16)17)8-10(2-5-12,3-6-13)4-7-14/h9,11-14H,2-8H2,1H3,(H,15,16,17)
InChIKeyHLYMUTKXYXMHKX-UHFFFAOYSA-N
XLogP-1.06
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
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 5-hydroxy-3,3-bis(2-hydroxyethyl)-1-(methylamino)pentane-1-sulfonic acid?
The IUPAC name of 5-hydroxy-3,3-bis(2-hydroxyethyl)-1-(methylamino)pentane-1-sulfonic acid (CID 139775812) is 5-hydroxy-3,3-bis(2-hydroxyethyl)-1-(methylamino)pentane-1-sulfonic acid.
What is the SMILES notation for 5-hydroxy-3,3-bis(2-hydroxyethyl)-1-(methylamino)pentane-1-sulfonic acid?
The canonical SMILES for 5-hydroxy-3,3-bis(2-hydroxyethyl)-1-(methylamino)pentane-1-sulfonic acid is CNC(CC(CCO)(CCO)CCO)S(=O)(=O)O.
What is the InChIKey of 5-hydroxy-3,3-bis(2-hydroxyethyl)-1-(methylamino)pentane-1-sulfonic acid?
The InChIKey is HLYMUTKXYXMHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO6S/c1-11-9(18(15,16)17)8-10(2-5-12,3-6-13)4-7-14/h9,11-14H,2-8H2,1H3,(H,15,16,17).
What are the key properties of 5-hydroxy-3,3-bis(2-hydroxyethyl)-1-(methylamino)pentane-1-sulfonic acid?
5-hydroxy-3,3-bis(2-hydroxyethyl)-1-(methylamino)pentane-1-sulfonic acid has a molecular weight of 285.36 g/mol, XLogP of -1.06, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3,3-bis(2-hydroxyethyl)-1-(methylamino)pentane-1-sulfonic acid is sourced from PubChem (CID 139775812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).