1,1,2-triaminopropane-1-sulfonic acid

C3H11N3O3S — CID 175154568

IUPAC1,1,2-triaminopropane-1-sulfonic acid
SMILESCC(N)C(N)(N)S(=O)(=O)O
InChIInChI=1S/C3H11N3O3S/c1-2(4)3(5,6)10(7,8)9/h2H,4-6H2,1H3,(H,7,8,9)
InChIKeyCLTXKKWPGCTEAJ-UHFFFAOYSA-N
MW169.21 g/mol
LogP-2.21
Rot. Bonds2

About 1,1,2-triaminopropane-1-sulfonic acid

1,1,2-triaminopropane-1-sulfonic acid (PubChem CID 175154568) has the molecular formula C3H11N3O3S and a molecular weight of 169.21 g/mol. Its IUPAC name is 1,1,2-triaminopropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-triaminopropane-1-sulfonic acid
PubChem CID175154568
Molecular FormulaC3H11N3O3S
Molecular Weight169.21 g/mol
Exact Mass169.05
IUPAC Name1,1,2-triaminopropane-1-sulfonic acid
SMILESCC(N)C(N)(N)S(=O)(=O)O
InChIInChI=1S/C3H11N3O3S/c1-2(4)3(5,6)10(7,8)9/h2H,4-6H2,1H3,(H,7,8,9)
InChIKeyCLTXKKWPGCTEAJ-UHFFFAOYSA-N
XLogP-2.21
TPSA132.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 5-2.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

1-aminoethanol;trifluoromethanesulfonic acid
CID 87298984
1,1-diamino-2-ethylbutane-1-sulfonic acid
CID 141479920
2-aminopropane-2-sulfonic acid
CID 18332427
(2S,3R)-3-aminobutane-2-sulfonic acid
CID 123572619
sulfuric acid;tetramethylphosphanium
CID 87132357
methanesulfonic acid;2,3,4-trimethylpentan-3-amine
CID 173156179
(2S)-2-aminopropanoic acid;sulfuric acid
CID 56932726
2,3-dimethylbutane-2,3-diamine;sulfuric acid
CID 175026836
1,1-diaminopropane-1-sulfonic acid
CID 87299428
1-aminoethylsulfamic acid
CID 22145165
2,2-diamino-2-sulfanylethanesulfonic acid
CID 174638560
(2R)-1-aminopropane-2-sulfonic acid
CID 55285188

Frequently Asked Questions

What is the IUPAC name of 1,1,2-triaminopropane-1-sulfonic acid?
The IUPAC name of 1,1,2-triaminopropane-1-sulfonic acid (CID 175154568) is 1,1,2-triaminopropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2-triaminopropane-1-sulfonic acid?
The canonical SMILES for 1,1,2-triaminopropane-1-sulfonic acid is CC(N)C(N)(N)S(=O)(=O)O.
What is the InChIKey of 1,1,2-triaminopropane-1-sulfonic acid?
The InChIKey is CLTXKKWPGCTEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H11N3O3S/c1-2(4)3(5,6)10(7,8)9/h2H,4-6H2,1H3,(H,7,8,9).
What are the key properties of 1,1,2-triaminopropane-1-sulfonic acid?
1,1,2-triaminopropane-1-sulfonic acid has a molecular weight of 169.21 g/mol, XLogP of -2.21, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-triaminopropane-1-sulfonic acid is sourced from PubChem (CID 175154568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).