1-hydroxyethyl(1-hydroxypropyl)sulfamic acid

C5H13NO5S — CID 163212983

IUPAC1-hydroxyethyl(1-hydroxypropyl)sulfamic acid
SMILESCCC(O)N(C(C)O)S(=O)(=O)O
InChIInChI=1S/C5H13NO5S/c1-3-5(8)6(4(2)7)12(9,10)11/h4-5,7-8H,3H2,1-2H3,(H,9,10,11)
InChIKeyAEKPFPKHMGIZKS-UHFFFAOYSA-N
MW199.23 g/mol
LogP-0.84
Rot. Bonds4

About 1-hydroxyethyl(1-hydroxypropyl)sulfamic acid

1-hydroxyethyl(1-hydroxypropyl)sulfamic acid (PubChem CID 163212983) has the molecular formula C5H13NO5S and a molecular weight of 199.23 g/mol. Its IUPAC name is 1-hydroxyethyl(1-hydroxypropyl)sulfamic acid.

Molecular Properties

Compound Name1-hydroxyethyl(1-hydroxypropyl)sulfamic acid
PubChem CID163212983
Molecular FormulaC5H13NO5S
Molecular Weight199.23 g/mol
Exact Mass199.05
IUPAC Name1-hydroxyethyl(1-hydroxypropyl)sulfamic acid
SMILESCCC(O)N(C(C)O)S(=O)(=O)O
InChIInChI=1S/C5H13NO5S/c1-3-5(8)6(4(2)7)12(9,10)11/h4-5,7-8H,3H2,1-2H3,(H,9,10,11)
InChIKeyAEKPFPKHMGIZKS-UHFFFAOYSA-N
XLogP-0.84
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl(1-hydroxypropyl)sulfamic acid?
The IUPAC name of 1-hydroxyethyl(1-hydroxypropyl)sulfamic acid (CID 163212983) is 1-hydroxyethyl(1-hydroxypropyl)sulfamic acid.
What is the SMILES notation for 1-hydroxyethyl(1-hydroxypropyl)sulfamic acid?
The canonical SMILES for 1-hydroxyethyl(1-hydroxypropyl)sulfamic acid is CCC(O)N(C(C)O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxyethyl(1-hydroxypropyl)sulfamic acid?
The InChIKey is AEKPFPKHMGIZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO5S/c1-3-5(8)6(4(2)7)12(9,10)11/h4-5,7-8H,3H2,1-2H3,(H,9,10,11).
What are the key properties of 1-hydroxyethyl(1-hydroxypropyl)sulfamic acid?
1-hydroxyethyl(1-hydroxypropyl)sulfamic acid has a molecular weight of 199.23 g/mol, XLogP of -0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl(1-hydroxypropyl)sulfamic acid is sourced from PubChem (CID 163212983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).