[5-hydroxy-4-(1-hydroxyethyl)hexyl]sulfamic acid

C8H19NO5S — CID 87845029

IUPAC[5-hydroxy-4-(1-hydroxyethyl)hexyl]sulfamic acid
SMILESCC(O)C(CCCNS(=O)(=O)O)C(C)O
InChIInChI=1S/C8H19NO5S/c1-6(10)8(7(2)11)4-3-5-9-15(12,13)14/h6-11H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyMBFFQJFGOFGGIW-UHFFFAOYSA-N
MW241.31 g/mol
LogP-0.46
Rot. Bonds7

About [5-hydroxy-4-(1-hydroxyethyl)hexyl]sulfamic acid

[5-hydroxy-4-(1-hydroxyethyl)hexyl]sulfamic acid (PubChem CID 87845029) has the molecular formula C8H19NO5S and a molecular weight of 241.31 g/mol. Its IUPAC name is [5-hydroxy-4-(1-hydroxyethyl)hexyl]sulfamic acid.

Molecular Properties

Compound Name[5-hydroxy-4-(1-hydroxyethyl)hexyl]sulfamic acid
PubChem CID87845029
Molecular FormulaC8H19NO5S
Molecular Weight241.31 g/mol
Exact Mass241.10
IUPAC Name[5-hydroxy-4-(1-hydroxyethyl)hexyl]sulfamic acid
SMILESCC(O)C(CCCNS(=O)(=O)O)C(C)O
InChIInChI=1S/C8H19NO5S/c1-6(10)8(7(2)11)4-3-5-9-15(12,13)14/h6-11H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyMBFFQJFGOFGGIW-UHFFFAOYSA-N
XLogP-0.46
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-hydroxy-4-(1-hydroxyethyl)hexyl]sulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-4-(1-hydroxyethyl)hexyl]sulfamic acid?
The IUPAC name of [5-hydroxy-4-(1-hydroxyethyl)hexyl]sulfamic acid (CID 87845029) is [5-hydroxy-4-(1-hydroxyethyl)hexyl]sulfamic acid.
What is the SMILES notation for [5-hydroxy-4-(1-hydroxyethyl)hexyl]sulfamic acid?
The canonical SMILES for [5-hydroxy-4-(1-hydroxyethyl)hexyl]sulfamic acid is CC(O)C(CCCNS(=O)(=O)O)C(C)O.
What is the InChIKey of [5-hydroxy-4-(1-hydroxyethyl)hexyl]sulfamic acid?
The InChIKey is MBFFQJFGOFGGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO5S/c1-6(10)8(7(2)11)4-3-5-9-15(12,13)14/h6-11H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of [5-hydroxy-4-(1-hydroxyethyl)hexyl]sulfamic acid?
[5-hydroxy-4-(1-hydroxyethyl)hexyl]sulfamic acid has a molecular weight of 241.31 g/mol, XLogP of -0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-(1-hydroxyethyl)hexyl]sulfamic acid is sourced from PubChem (CID 87845029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).