1,1-diaminopropane-1-sulfonic acid

C3H10N2O3S — CID 87299428

IUPAC1,1-diaminopropane-1-sulfonic acid
SMILESCCC(N)(N)S(=O)(=O)O
InChIInChI=1S/C3H10N2O3S/c1-2-3(4,5)9(6,7)8/h2,4-5H2,1H3,(H,6,7,8)
InChIKeyADXOBFJXQZRQGT-UHFFFAOYSA-N
MW154.19 g/mol
LogP-1.14
Rot. Bonds2

About 1,1-diaminopropane-1-sulfonic acid

1,1-diaminopropane-1-sulfonic acid (PubChem CID 87299428) has the molecular formula C3H10N2O3S and a molecular weight of 154.19 g/mol. Its IUPAC name is 1,1-diaminopropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-diaminopropane-1-sulfonic acid
PubChem CID87299428
Molecular FormulaC3H10N2O3S
Molecular Weight154.19 g/mol
Exact Mass154.04
IUPAC Name1,1-diaminopropane-1-sulfonic acid
SMILESCCC(N)(N)S(=O)(=O)O
InChIInChI=1S/C3H10N2O3S/c1-2-3(4,5)9(6,7)8/h2,4-5H2,1H3,(H,6,7,8)
InChIKeyADXOBFJXQZRQGT-UHFFFAOYSA-N
XLogP-1.14
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 5-1.14
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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Related Compounds

3-ethylpentane-3-sulfonic acid
CID 20540424
2-aminobutan-2-ol;azane;sulfuric acid
CID 174805988
2-aminopropane-2-sulfonic acid
CID 18332427
1,3-diaminopentane-3-sulfonic acid
CID 135144656
2-aminobutan-2-ol;methanesulfonic acid;hydrochloride
CID 174426895
3-aminopentan-3-yl hydrogen sulfate
CID 88690327
1,1-diamino-2-ethylbutane-1-sulfonic acid
CID 141479920
copper;1-hydroxypropane-1,1-disulfonic acid
CID 174846958
sodium;3-ethylpentane-3-sulfonic acid;hydride
CID 173432345
(2S)-2-amino-2-methylbutanoic acid;sulfuric acid
CID 175752113
ethanesulfonic acid;2-methylpropane-2-sulfonic acid
CID 88898016
3-amino-2,2-dimethylhexane-3-sulfonic acid
CID 141155845

Frequently Asked Questions

What is the IUPAC name of 1,1-diaminopropane-1-sulfonic acid?
The IUPAC name of 1,1-diaminopropane-1-sulfonic acid (CID 87299428) is 1,1-diaminopropane-1-sulfonic acid.
What is the SMILES notation for 1,1-diaminopropane-1-sulfonic acid?
The canonical SMILES for 1,1-diaminopropane-1-sulfonic acid is CCC(N)(N)S(=O)(=O)O.
What is the InChIKey of 1,1-diaminopropane-1-sulfonic acid?
The InChIKey is ADXOBFJXQZRQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H10N2O3S/c1-2-3(4,5)9(6,7)8/h2,4-5H2,1H3,(H,6,7,8).
What are the key properties of 1,1-diaminopropane-1-sulfonic acid?
1,1-diaminopropane-1-sulfonic acid has a molecular weight of 154.19 g/mol, XLogP of -1.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diaminopropane-1-sulfonic acid is sourced from PubChem (CID 87299428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).