3-aminopropane-1-sulfonate

C3H8NO3S- — CID 3578030

IUPAC3-aminopropane-1-sulfonate
SMILESNCCCS(=O)(=O)[O-]
InChIInChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)/p-1
InChIKeySNKZJIOFVMKAOJ-UHFFFAOYSA-M
MW138.17 g/mol
LogP-1.12
Rot. Bonds3

About 3-aminopropane-1-sulfonate

3-aminopropane-1-sulfonate (PubChem CID 3578030) has the molecular formula C3H8NO3S- and a molecular weight of 138.17 g/mol. Its IUPAC name is 3-aminopropane-1-sulfonate.

Molecular Properties

Compound Name3-aminopropane-1-sulfonate
PubChem CID3578030
Molecular FormulaC3H8NO3S-
Molecular Weight138.17 g/mol
Exact Mass138.02
IUPAC Name3-aminopropane-1-sulfonate
SMILESNCCCS(=O)(=O)[O-]
InChIInChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)/p-1
InChIKeySNKZJIOFVMKAOJ-UHFFFAOYSA-M
XLogP-1.12
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Taurine
CID 1123
Tramiprosate
CID 1646
2-Ammonioethanesulfonate
CID 4068592
Sodium Taurate
CID 23666486
Potassium Taurate
CID 23698856
Tramiprosate Sodium
CID 23663660
2-Ammonioethanesulfinate
CID 25244088
2-Aminoethanesulfonate
CID 5460761
Homohypotaurine
CID 193060
3-Azaniumylpropane-1-sulfonate
CID 6991996
2-(Methylsulfonyl)ethanamine
CID 4340561
Taurinamide
CID 101263

Frequently Asked Questions

What is the IUPAC name of 3-aminopropane-1-sulfonate?
The IUPAC name of 3-aminopropane-1-sulfonate (CID 3578030) is 3-aminopropane-1-sulfonate.
What is the SMILES notation for 3-aminopropane-1-sulfonate?
The canonical SMILES for 3-aminopropane-1-sulfonate is NCCCS(=O)(=O)[O-].
What is the InChIKey of 3-aminopropane-1-sulfonate?
The InChIKey is SNKZJIOFVMKAOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)/p-1.
What are the key properties of 3-aminopropane-1-sulfonate?
3-aminopropane-1-sulfonate has a molecular weight of 138.17 g/mol, XLogP of -1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropane-1-sulfonate is sourced from PubChem (CID 3578030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).