1-hydroxybutan-2-yl(2-hydroxyethyl)sulfamic acid

C6H15NO5S — CID 87667857

IUPAC1-hydroxybutan-2-yl(2-hydroxyethyl)sulfamic acid
SMILESCCC(CO)N(CCO)S(=O)(=O)O
InChIInChI=1S/C6H15NO5S/c1-2-6(5-9)7(3-4-8)13(10,11)12/h6,8-9H,2-5H2,1H3,(H,10,11,12)
InChIKeyGTNUWNNJQVDAQJ-UHFFFAOYSA-N
MW213.25 g/mol
LogP-1.15
Rot. Bonds6

About 1-hydroxybutan-2-yl(2-hydroxyethyl)sulfamic acid

1-hydroxybutan-2-yl(2-hydroxyethyl)sulfamic acid (PubChem CID 87667857) has the molecular formula C6H15NO5S and a molecular weight of 213.25 g/mol. Its IUPAC name is 1-hydroxybutan-2-yl(2-hydroxyethyl)sulfamic acid.

Molecular Properties

Compound Name1-hydroxybutan-2-yl(2-hydroxyethyl)sulfamic acid
PubChem CID87667857
Molecular FormulaC6H15NO5S
Molecular Weight213.25 g/mol
Exact Mass213.07
IUPAC Name1-hydroxybutan-2-yl(2-hydroxyethyl)sulfamic acid
SMILESCCC(CO)N(CCO)S(=O)(=O)O
InChIInChI=1S/C6H15NO5S/c1-2-6(5-9)7(3-4-8)13(10,11)12/h6,8-9H,2-5H2,1H3,(H,10,11,12)
InChIKeyGTNUWNNJQVDAQJ-UHFFFAOYSA-N
XLogP-1.15
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
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 1-hydroxybutan-2-yl(2-hydroxyethyl)sulfamic acid?
The IUPAC name of 1-hydroxybutan-2-yl(2-hydroxyethyl)sulfamic acid (CID 87667857) is 1-hydroxybutan-2-yl(2-hydroxyethyl)sulfamic acid.
What is the SMILES notation for 1-hydroxybutan-2-yl(2-hydroxyethyl)sulfamic acid?
The canonical SMILES for 1-hydroxybutan-2-yl(2-hydroxyethyl)sulfamic acid is CCC(CO)N(CCO)S(=O)(=O)O.
What is the InChIKey of 1-hydroxybutan-2-yl(2-hydroxyethyl)sulfamic acid?
The InChIKey is GTNUWNNJQVDAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO5S/c1-2-6(5-9)7(3-4-8)13(10,11)12/h6,8-9H,2-5H2,1H3,(H,10,11,12).
What are the key properties of 1-hydroxybutan-2-yl(2-hydroxyethyl)sulfamic acid?
1-hydroxybutan-2-yl(2-hydroxyethyl)sulfamic acid has a molecular weight of 213.25 g/mol, XLogP of -1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutan-2-yl(2-hydroxyethyl)sulfamic acid is sourced from PubChem (CID 87667857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).