[3-hydroxy-2-(1-hydroxyethyl)butyl]sulfamic acid

C6H15NO5S — CID 138541536

IUPAC[3-hydroxy-2-(1-hydroxyethyl)butyl]sulfamic acid
SMILESCC(O)C(CNS(=O)(=O)O)C(C)O
InChIInChI=1S/C6H15NO5S/c1-4(8)6(5(2)9)3-7-13(10,11)12/h4-9H,3H2,1-2H3,(H,10,11,12)
InChIKeyIIHHTBPYTNZNQI-UHFFFAOYSA-N
MW213.25 g/mol
LogP-1.24
Rot. Bonds5

About [3-hydroxy-2-(1-hydroxyethyl)butyl]sulfamic acid

[3-hydroxy-2-(1-hydroxyethyl)butyl]sulfamic acid (PubChem CID 138541536) has the molecular formula C6H15NO5S and a molecular weight of 213.25 g/mol. Its IUPAC name is [3-hydroxy-2-(1-hydroxyethyl)butyl]sulfamic acid.

Molecular Properties

Compound Name[3-hydroxy-2-(1-hydroxyethyl)butyl]sulfamic acid
PubChem CID138541536
Molecular FormulaC6H15NO5S
Molecular Weight213.25 g/mol
Exact Mass213.07
IUPAC Name[3-hydroxy-2-(1-hydroxyethyl)butyl]sulfamic acid
SMILESCC(O)C(CNS(=O)(=O)O)C(C)O
InChIInChI=1S/C6H15NO5S/c1-4(8)6(5(2)9)3-7-13(10,11)12/h4-9H,3H2,1-2H3,(H,10,11,12)
InChIKeyIIHHTBPYTNZNQI-UHFFFAOYSA-N
XLogP-1.24
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 [3-hydroxy-2-(1-hydroxyethyl)butyl]sulfamic acid?
The IUPAC name of [3-hydroxy-2-(1-hydroxyethyl)butyl]sulfamic acid (CID 138541536) is [3-hydroxy-2-(1-hydroxyethyl)butyl]sulfamic acid.
What is the SMILES notation for [3-hydroxy-2-(1-hydroxyethyl)butyl]sulfamic acid?
The canonical SMILES for [3-hydroxy-2-(1-hydroxyethyl)butyl]sulfamic acid is CC(O)C(CNS(=O)(=O)O)C(C)O.
What is the InChIKey of [3-hydroxy-2-(1-hydroxyethyl)butyl]sulfamic acid?
The InChIKey is IIHHTBPYTNZNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO5S/c1-4(8)6(5(2)9)3-7-13(10,11)12/h4-9H,3H2,1-2H3,(H,10,11,12).
What are the key properties of [3-hydroxy-2-(1-hydroxyethyl)butyl]sulfamic acid?
[3-hydroxy-2-(1-hydroxyethyl)butyl]sulfamic acid has a molecular weight of 213.25 g/mol, XLogP of -1.24, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(1-hydroxyethyl)butyl]sulfamic acid is sourced from PubChem (CID 138541536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).